Molecule SMILES: CC1CN1C(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.07725, 1.17953, 0.93695
Dipole moment mu (Debye): 1.5989
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1282.3274
Zero-point vibrational energy (Hartree): 0.144591
Internal energy at 0 K (Hartree): -439.104862
Internal energy at 298.15 K (Hartree): -439.095014
Enthalpy at 298.15 K (Hartree): -439.09407
Free energy at 298.15 K (Hartree): -439.140457
Heat capacity at 298.15 K (cal/mol K): 34.358
Atomization energy at 0 K (kcal/mol): -1762.5184137861
Atomization energy at 298.15 K (kcal/mol): -1772.3364196
Atomization enthalpy at 298.15 K (kcal/mol): -1782.412331613
Atomization free energy at 298.15 K (kcal/mol): -1641.721048759