Molecule SMILES: CC1(O)CC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.60235, 1.45149, 1.15718
Dipole moment mu (Debye): 1.3141
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1072.857
Zero-point vibrational energy (Hartree): 0.123867
Internal energy at 0 K (Hartree): -475.110014
Internal energy at 298.15 K (Hartree): -475.101602
Enthalpy at 298.15 K (Hartree): -475.100658
Free energy at 298.15 K (Hartree): -475.143245
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1629.4181073051
Atomization energy at 298.15 K (kcal/mol): -1638.3594830461
Atomization enthalpy at 298.15 K (kcal/mol): -1647.2494030491
Atomization free energy at 298.15 K (kcal/mol): -1520.2522491021