Molecule SMILES: OCC1(NCC1=O)C=O
Rotational constants A, B, C (GHz): 1.93139, 1.71758, 1.24192
Dipole moment mu (Debye): 1.3976
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1055.6772
Zero-point vibrational energy (Hartree): 0.12276
Internal energy at 0 K (Hartree): -475.01462
Internal energy at 298.15 K (Hartree): -475.005896
Enthalpy at 298.15 K (Hartree): -475.004952
Free energy at 298.15 K (Hartree): -475.048234
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1569.557513759
Atomization energy at 298.15 K (kcal/mol): -1578.303106692
Atomization enthalpy at 298.15 K (kcal/mol): -1587.193026695
Atomization free energy at 298.15 K (kcal/mol): -1460.631991503