Molecule SMILES: CN1CC2CC12C(C)=O
Rotational constants A, B, C (GHz): 2.49235, 1.4919, 1.15151
Dipole moment mu (Debye): 2.7903
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1147.4572
Zero-point vibrational energy (Hartree): 0.169104
Internal energy at 0 K (Hartree): -403.126429
Internal energy at 298.15 K (Hartree): -403.117169
Enthalpy at 298.15 K (Hartree): -403.116225
Free energy at 298.15 K (Hartree): -403.160532
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1912.385133238
Atomization energy at 298.15 K (kcal/mol): -1924.3498473411
Atomization enthalpy at 298.15 K (kcal/mol): -1935.611751364
Atomization free energy at 298.15 K (kcal/mol): -1777.536586683