Molecule SMILES: CC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 4.40539, 2.65708, 2.25992
Dipole moment mu (Debye): 3.9067
Isotropic polarizability alpha (Bohr^3): 57.24
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 638.3639
Zero-point vibrational energy (Hartree): 0.113444
Internal energy at 0 K (Hartree): -324.559324
Internal energy at 298.15 K (Hartree): -324.553021
Enthalpy at 298.15 K (Hartree): -324.552077
Free energy at 298.15 K (Hartree): -324.589309
Heat capacity at 298.15 K (cal/mol K): 23.592
Atomization energy at 0 K (kcal/mol): -1364.9029835171
Atomization energy at 298.15 K (kcal/mol): -1373.3906702511
Atomization enthalpy at 298.15 K (kcal/mol): -1381.095853262
Atomization free energy at 298.15 K (kcal/mol): -1272.4665152541