Molecule SMILES: CC1OC(=N)OC1C=O
Rotational constants A, B, C (GHz): 2.24953, 1.67889, 1.1738
Dipole moment mu (Debye): 5.2984
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1066.2986
Zero-point vibrational energy (Hartree): 0.123245
Internal energy at 0 K (Hartree): -475.0482
Internal energy at 298.15 K (Hartree): -475.039861
Enthalpy at 298.15 K (Hartree): -475.038917
Free energy at 298.15 K (Hartree): -475.081825
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1590.6292659791
Atomization energy at 298.15 K (kcal/mol): -1599.616449877
Atomization enthalpy at 298.15 K (kcal/mol): -1608.5063698801
Atomization free energy at 298.15 K (kcal/mol): -1481.710646322