Molecule SMILES: CN1C2CC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.89241, 1.41675, 1.27988
Dipole moment mu (Debye): 2.5688
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1020.4379
Zero-point vibrational energy (Hartree): 0.149285
Internal energy at 0 K (Hartree): -401.904357
Internal energy at 298.15 K (Hartree): -401.897337
Enthalpy at 298.15 K (Hartree): -401.896393
Free energy at 298.15 K (Hartree): -401.935525
Heat capacity at 298.15 K (cal/mol K): 28.572
Atomization energy at 0 K (kcal/mol): -1773.375574504
Atomization energy at 298.15 K (kcal/mol): -1784.9688032791
Atomization enthalpy at 298.15 K (kcal/mol): -1795.044715292
Atomization free energy at 298.15 K (kcal/mol): -1650.056250806