Molecule SMILES: CC12CC(C1)(C2)NC=O
Rotational constants A, B, C (GHz): 4.00925, 1.05665, 0.97256
Dipole moment mu (Debye): 3.4575
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1280.5803
Zero-point vibrational energy (Hartree): 0.170811
Internal energy at 0 K (Hartree): -403.136383
Internal energy at 298.15 K (Hartree): -403.127542
Enthalpy at 298.15 K (Hartree): -403.126598
Free energy at 298.15 K (Hartree): -403.17049
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1918.6313578241
Atomization energy at 298.15 K (kcal/mol): -1930.8589981981
Atomization enthalpy at 298.15 K (kcal/mol): -1942.120902221
Atomization free energy at 298.15 K (kcal/mol): -1783.7853213051