Molecule SMILES: CC12CC(=O)C1N1CC21
Rotational constants A, B, C (GHz): 2.42195, 1.84999, 1.33195
Dipole moment mu (Debye): 3.3034
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1000.9852
Zero-point vibrational energy (Hartree): 0.146836
Internal energy at 0 K (Hartree): -401.893843
Internal energy at 298.15 K (Hartree): -401.886093
Enthalpy at 298.15 K (Hartree): -401.885149
Free energy at 298.15 K (Hartree): -401.925766
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1766.7779448781
Atomization energy at 298.15 K (kcal/mol): -1777.913092083
Atomization enthalpy at 298.15 K (kcal/mol): -1787.989004096
Atomization free energy at 298.15 K (kcal/mol): -1643.932390475