Molecule SMILES: CC1CC2C(N12)C(C)=O
Rotational constants A, B, C (GHz): 3.27701, 1.03713, 0.96617
Dipole moment mu (Debye): 3.3002
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1327.8266
Zero-point vibrational energy (Hartree): 0.169264
Internal energy at 0 K (Hartree): -403.127979
Internal energy at 298.15 K (Hartree): -403.118673
Enthalpy at 298.15 K (Hartree): -403.117729
Free energy at 298.15 K (Hartree): -403.1627
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1913.357772188
Atomization energy at 298.15 K (kcal/mol): -1925.2936208771
Atomization enthalpy at 298.15 K (kcal/mol): -1936.5555249
Atomization free energy at 298.15 K (kcal/mol): -1778.897026195