Molecule SMILES: CC1C2CCCC(=O)N12
Rotational constants A, B, C (GHz): 2.25742, 1.81298, 1.23683
Dipole moment mu (Debye): 3.6505
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1078.0061
Zero-point vibrational energy (Hartree): 0.172584
Internal energy at 0 K (Hartree): -403.172151
Internal energy at 298.15 K (Hartree): -403.163875
Enthalpy at 298.15 K (Hartree): -403.162931
Free energy at 298.15 K (Hartree): -403.204949
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1941.0760997361
Atomization energy at 298.15 K (kcal/mol): -1953.6582826951
Atomization enthalpy at 298.15 K (kcal/mol): -1964.920186718
Atomization free energy at 298.15 K (kcal/mol): -1805.4086539361