Molecule SMILES: C1CC12CC(C2)NC=O
Rotational constants A, B, C (GHz): 5.11844, 0.76549, 0.75313
Dipole moment mu (Debye): 3.6259
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1561.3215
Zero-point vibrational energy (Hartree): 0.171075
Internal energy at 0 K (Hartree): -403.150812
Internal energy at 298.15 K (Hartree): -403.141919
Enthalpy at 298.15 K (Hartree): -403.140975
Free energy at 298.15 K (Hartree): -403.185518
Heat capacity at 298.15 K (cal/mol K): 33.264
Atomization energy at 0 K (kcal/mol): -1927.685685185
Atomization energy at 298.15 K (kcal/mol): -1939.880695091
Atomization enthalpy at 298.15 K (kcal/mol): -1951.142599114
Atomization free energy at 298.15 K (kcal/mol): -1793.215526557