Molecule SMILES: OCC1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.46596, 1.15951, 0.90378
Dipole moment mu (Debye): 1.0884
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1216.3231
Zero-point vibrational energy (Hartree): 0.12569
Internal energy at 0 K (Hartree): -475.106489
Internal energy at 298.15 K (Hartree): -475.098483
Enthalpy at 298.15 K (Hartree): -475.097539
Free energy at 298.15 K (Hartree): -475.139648
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1627.2061380801
Atomization energy at 298.15 K (kcal/mol): -1636.402282475
Atomization enthalpy at 298.15 K (kcal/mol): -1645.292202478
Atomization free energy at 298.15 K (kcal/mol): -1517.995099229