Molecule SMILES: CC1OC(=N)C(C=O)=C1
Rotational constants A, B, C (GHz): 2.56845, 1.34769, 0.93163
Dipole moment mu (Debye): 3.8901
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1222.2499
Zero-point vibrational energy (Hartree): 0.123809
Internal energy at 0 K (Hartree): -437.925711
Internal energy at 298.15 K (Hartree): -437.917386
Enthalpy at 298.15 K (Hartree): -437.916442
Free energy at 298.15 K (Hartree): -437.958945
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1650.442168841
Atomization energy at 298.15 K (kcal/mol): -1659.4387653741
Atomization enthalpy at 298.15 K (kcal/mol): -1668.328685377
Atomization free energy at 298.15 K (kcal/mol): -1541.534216837