Molecule SMILES: CC1(O)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.27364, 1.61971, 1.54704
Dipole moment mu (Debye): 3.1264
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 861.3438
Zero-point vibrational energy (Hartree): 0.117315
Internal energy at 0 K (Hartree): -399.763159
Internal energy at 298.15 K (Hartree): -399.755707
Enthalpy at 298.15 K (Hartree): -399.754763
Free energy at 298.15 K (Hartree): -399.794457
Heat capacity at 298.15 K (cal/mol K): 28.485
Atomization energy at 0 K (kcal/mol): -1452.287376821
Atomization energy at 298.15 K (kcal/mol): -1460.942608458
Atomization enthalpy at 298.15 K (kcal/mol): -1469.240159965
Atomization free energy at 298.15 K (kcal/mol): -1351.291685798