Molecule SMILES: CC12CC(=O)C1C1NC21
Rotational constants A, B, C (GHz): 2.42379, 1.82629, 1.33857
Dipole moment mu (Debye): 4.1962
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1001.977
Zero-point vibrational energy (Hartree): 0.147098
Internal energy at 0 K (Hartree): -401.899726
Internal energy at 298.15 K (Hartree): -401.892012
Enthalpy at 298.15 K (Hartree): -401.891067
Free energy at 298.15 K (Hartree): -401.931638
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1770.4695803251
Atomization energy at 298.15 K (kcal/mol): -1781.6273178541
Atomization enthalpy at 298.15 K (kcal/mol): -1791.702602358
Atomization free energy at 298.15 K (kcal/mol): -1647.6171233231