Molecule SMILES: CC1(C)C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.80968, 1.69778, 1.59965
Dipole moment mu (Debye): 3.9375
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 885.1014
Zero-point vibrational energy (Hartree): 0.140834
Internal energy at 0 K (Hartree): -363.854252
Internal energy at 298.15 K (Hartree): -363.846452
Enthalpy at 298.15 K (Hartree): -363.845508
Free energy at 298.15 K (Hartree): -363.885895
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1645.782287007
Atomization energy at 298.15 K (kcal/mol): -1655.9968785091
Atomization enthalpy at 298.15 K (kcal/mol): -1665.480422026
Atomization free energy at 298.15 K (kcal/mol): -1531.8881484891