Molecule SMILES: OCC1CC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.22871, 1.44207, 0.92885
Dipole moment mu (Debye): 6.5375
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1207.0523
Zero-point vibrational energy (Hartree): 0.122946
Internal energy at 0 K (Hartree): -475.056844
Internal energy at 298.15 K (Hartree): -475.047913
Enthalpy at 298.15 K (Hartree): -475.046969
Free energy at 298.15 K (Hartree): -475.091096
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1596.0534537751
Atomization energy at 298.15 K (kcal/mol): -1604.669152345
Atomization enthalpy at 298.15 K (kcal/mol): -1613.559072348
Atomization free energy at 298.15 K (kcal/mol): -1487.5282822611