Molecule SMILES: CC1CC2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.30881, 1.85525, 1.18195
Dipole moment mu (Debye): 3.7326
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1087.6609
Zero-point vibrational energy (Hartree): 0.172918
Internal energy at 0 K (Hartree): -403.184312
Internal energy at 298.15 K (Hartree): -403.176222
Enthalpy at 298.15 K (Hartree): -403.175278
Free energy at 298.15 K (Hartree): -403.217006
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1948.7072366851
Atomization energy at 298.15 K (kcal/mol): -1961.4061363181
Atomization enthalpy at 298.15 K (kcal/mol): -1972.668040341
Atomization free energy at 298.15 K (kcal/mol): -1812.9745299491