Molecule SMILES: CCC12CCN1CC2=O
Rotational constants A, B, C (GHz): 2.22796, 1.65554, 1.21183
Dipole moment mu (Debye): 1.846
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1119.3947
Zero-point vibrational energy (Hartree): 0.170138
Internal energy at 0 K (Hartree): -403.128551
Internal energy at 298.15 K (Hartree): -403.11971
Enthalpy at 298.15 K (Hartree): -403.118766
Free energy at 298.15 K (Hartree): -403.162347
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1913.7167073361
Atomization energy at 298.15 K (kcal/mol): -1925.9443477101
Atomization enthalpy at 298.15 K (kcal/mol): -1937.206251733
Atomization free energy at 298.15 K (kcal/mol): -1778.6755155181