Molecule SMILES: CC(=O)C1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.34778, 1.32657, 1.13827
Dipole moment mu (Debye): 4.7331
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1098.2921
Zero-point vibrational energy (Hartree): 0.12253
Internal energy at 0 K (Hartree): -437.868013
Internal energy at 298.15 K (Hartree): -437.859758
Enthalpy at 298.15 K (Hartree): -437.858814
Free energy at 298.15 K (Hartree): -437.901481
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1614.2361545591
Atomization energy at 298.15 K (kcal/mol): -1623.2766767221
Atomization enthalpy at 298.15 K (kcal/mol): -1632.166596725
Atomization free energy at 298.15 K (kcal/mol): -1505.4750396611