Molecule SMILES: CN1C2CCC12C(C)=O
Rotational constants A, B, C (GHz): 2.58635, 1.40473, 1.12892
Dipole moment mu (Debye): 2.8311
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1172.2307
Zero-point vibrational energy (Hartree): 0.169313
Internal energy at 0 K (Hartree): -403.127435
Internal energy at 298.15 K (Hartree): -403.118159
Enthalpy at 298.15 K (Hartree): -403.117215
Free energy at 298.15 K (Hartree): -403.161632
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1913.016407292
Atomization energy at 298.15 K (kcal/mol): -1924.9710812511
Atomization enthalpy at 298.15 K (kcal/mol): -1936.232985274
Atomization free energy at 298.15 K (kcal/mol): -1778.226846583