Molecule SMILES: CC1CC23CC(N12)C3=O
Rotational constants A, B, C (GHz): 3.79884, 1.3266, 1.2265
Dipole moment mu (Debye): 3.8756
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1066.3814
Zero-point vibrational energy (Hartree): 0.146713
Internal energy at 0 K (Hartree): -401.828257
Internal energy at 298.15 K (Hartree): -401.820463
Enthalpy at 298.15 K (Hartree): -401.819519
Free energy at 298.15 K (Hartree): -401.86029
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1725.6221396041
Atomization energy at 298.15 K (kcal/mol): -1736.7296764131
Atomization enthalpy at 298.15 K (kcal/mol): -1746.805588426
Atomization free energy at 298.15 K (kcal/mol): -1602.8456111911