Molecule SMILES: CC1(CO)C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.0459, 1.21629, 1.13872
Dipole moment mu (Debye): 3.646
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1144.3316
Zero-point vibrational energy (Hartree): 0.146507
Internal energy at 0 K (Hartree): -439.065482
Internal energy at 298.15 K (Hartree): -439.056815
Enthalpy at 298.15 K (Hartree): -439.055871
Free energy at 298.15 K (Hartree): -439.098707
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1737.8071093661
Atomization energy at 298.15 K (kcal/mol): -1748.366203309
Atomization enthalpy at 298.15 K (kcal/mol): -1758.442115322
Atomization free energy at 298.15 K (kcal/mol): -1615.522548009