Molecule SMILES: CC1CC(=O)C(=O)N1C
Rotational constants A, B, C (GHz): 2.2962, 1.62736, 1.01021
Dipole moment mu (Debye): 5.9354
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1168.9636
Zero-point vibrational energy (Hartree): 0.147148
Internal energy at 0 K (Hartree): -439.147672
Internal energy at 298.15 K (Hartree): -439.138651
Enthalpy at 298.15 K (Hartree): -439.137706
Free energy at 298.15 K (Hartree): -439.182114
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1789.3820740761
Atomization energy at 298.15 K (kcal/mol): -1799.719029833
Atomization enthalpy at 298.15 K (kcal/mol): -1809.794314337
Atomization free energy at 298.15 K (kcal/mol): -1667.861191172