Molecule SMILES: CC1(O)COC(=N)C1=O
Rotational constants A, B, C (GHz): 2.5717, 1.56, 1.2309
Dipole moment mu (Debye): 2.9612
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1036.7684
Zero-point vibrational energy (Hartree): 0.123054
Internal energy at 0 K (Hartree): -475.047493
Internal energy at 298.15 K (Hartree): -475.038933
Enthalpy at 298.15 K (Hartree): -475.037989
Free energy at 298.15 K (Hartree): -475.08062
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1590.1856171161
Atomization energy at 298.15 K (kcal/mol): -1599.034121525
Atomization enthalpy at 298.15 K (kcal/mol): -1607.924041528
Atomization free energy at 298.15 K (kcal/mol): -1480.954497977