Molecule SMILES: CC(=O)C1COC(=N)O1
Rotational constants A, B, C (GHz): 3.04933, 1.30908, 1.0497
Dipole moment mu (Debye): 1.8552
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1133.9981
Zero-point vibrational energy (Hartree): 0.123418
Internal energy at 0 K (Hartree): -475.060225
Internal energy at 298.15 K (Hartree): -475.051725
Enthalpy at 298.15 K (Hartree): -475.050781
Free energy at 298.15 K (Hartree): -475.094667
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1598.1750617041
Atomization energy at 298.15 K (kcal/mol): -1607.061216653
Atomization enthalpy at 298.15 K (kcal/mol): -1615.951136656
Atomization free energy at 298.15 K (kcal/mol): -1489.7691169