Molecule SMILES: O=CC1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.39097, 1.4846, 1.00419
Dipole moment mu (Debye): 1.8835
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1110.9212
Zero-point vibrational energy (Hartree): 0.101039
Internal energy at 0 K (Hartree): -473.915255
Internal energy at 298.15 K (Hartree): -473.907482
Enthalpy at 298.15 K (Hartree): -473.906538
Free energy at 298.15 K (Hartree): -473.948537
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1507.5477018881
Atomization energy at 298.15 K (kcal/mol): -1515.1129503921
Atomization enthalpy at 298.15 K (kcal/mol): -1522.8168783851
Atomization free energy at 298.15 K (kcal/mol): -1411.7848084161