Molecule SMILES: CN1C2CC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.82035, 1.85833, 1.37374
Dipole moment mu (Debye): 3.8644
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 965.9287
Zero-point vibrational energy (Hartree): 0.149936
Internal energy at 0 K (Hartree): -401.959305
Internal energy at 298.15 K (Hartree): -401.952027
Enthalpy at 298.15 K (Hartree): -401.951083
Free energy at 298.15 K (Hartree): -401.990893
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1807.855939036
Atomization energy at 298.15 K (kcal/mol): -1819.287270489
Atomization enthalpy at 298.15 K (kcal/mol): -1829.363182502
Atomization free energy at 298.15 K (kcal/mol): -1684.8001691181