Molecule SMILES: CC1(O)CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.14362, 1.15502, 1.0247
Dipole moment mu (Debye): 4.7558
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1189.0844
Zero-point vibrational energy (Hartree): 0.12186
Internal energy at 0 K (Hartree): -475.060133
Internal energy at 298.15 K (Hartree): -475.050907
Enthalpy at 298.15 K (Hartree): -475.049963
Free energy at 298.15 K (Hartree): -475.094393
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1598.1173308761
Atomization energy at 298.15 K (kcal/mol): -1606.5479142911
Atomization enthalpy at 298.15 K (kcal/mol): -1615.437834294
Atomization free energy at 298.15 K (kcal/mol): -1489.597179434