Molecule SMILES: CC1CC(=O)C(=O)CN1
Rotational constants A, B, C (GHz): 2.75357, 1.3275, 0.95509
Dipole moment mu (Debye): 4.1798
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1219.3701
Zero-point vibrational energy (Hartree): 0.147457
Internal energy at 0 K (Hartree): -439.112768
Internal energy at 298.15 K (Hartree): -439.104098
Enthalpy at 298.15 K (Hartree): -439.103154
Free energy at 298.15 K (Hartree): -439.146544
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1767.4794999401
Atomization energy at 298.15 K (kcal/mol): -1778.0367113561
Atomization enthalpy at 298.15 K (kcal/mol): -1788.1126233691
Atomization free energy at 298.15 K (kcal/mol): -1645.540696042