Molecule SMILES: CC12CC(C1)(C2)C(N)=O
Rotational constants A, B, C (GHz): 3.93563, 1.07149, 0.97925
Dipole moment mu (Debye): 3.5395
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1274.8572
Zero-point vibrational energy (Hartree): 0.170488
Internal energy at 0 K (Hartree): -403.144725
Internal energy at 298.15 K (Hartree): -403.135399
Enthalpy at 298.15 K (Hartree): -403.134455
Free energy at 298.15 K (Hartree): -403.180043
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1923.8660379021
Atomization energy at 298.15 K (kcal/mol): -1935.7893364111
Atomization enthalpy at 298.15 K (kcal/mol): -1947.051240434
Atomization free energy at 298.15 K (kcal/mol): -1789.7799147821