Molecule SMILES: O=CC1CCN2CC12
Rotational constants A, B, C (GHz): 3.90078, 1.7485, 1.49497
Dipole moment mu (Debye): 1.445
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 875.7392
Zero-point vibrational energy (Hartree): 0.143615
Internal energy at 0 K (Hartree): -363.852963
Internal energy at 298.15 K (Hartree): -363.845919
Enthalpy at 298.15 K (Hartree): -363.844975
Free energy at 298.15 K (Hartree): -363.88461
Heat capacity at 298.15 K (cal/mol K): 26.518
Atomization energy at 0 K (kcal/mol): -1644.973427906
Atomization energy at 298.15 K (kcal/mol): -1655.662416212
Atomization enthalpy at 298.15 K (kcal/mol): -1665.145959729
Atomization free energy at 298.15 K (kcal/mol): -1531.081799424