Molecule SMILES: CC1CC11NC(=O)C1C
Rotational constants A, B, C (GHz): 2.72327, 1.20621, 1.05136
Dipole moment mu (Debye): 3.7201
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1247.6806
Zero-point vibrational energy (Hartree): 0.169269
Internal energy at 0 K (Hartree): -403.163743
Internal energy at 298.15 K (Hartree): -403.154148
Enthalpy at 298.15 K (Hartree): -403.153204
Free energy at 298.15 K (Hartree): -403.198203
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -1935.800004064
Atomization energy at 298.15 K (kcal/mol): -1947.5545026521
Atomization enthalpy at 298.15 K (kcal/mol): -1958.816406675
Atomization free energy at 298.15 K (kcal/mol): -1801.175478222