Molecule SMILES: CC1C2CC2(O)C2CN12
Rotational constants A, B, C (GHz): 2.6316, 1.62494, 1.31235
Dipole moment mu (Debye): 1.2272
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1052.7234
Zero-point vibrational energy (Hartree): 0.171522
Internal energy at 0 K (Hartree): -403.11306
Internal energy at 298.15 K (Hartree): -403.104932
Enthalpy at 298.15 K (Hartree): -403.103988
Free energy at 298.15 K (Hartree): -403.145095
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1903.9959654171
Atomization energy at 298.15 K (kcal/mol): -1916.6710197081
Atomization enthalpy at 298.15 K (kcal/mol): -1927.932923731
Atomization free energy at 298.15 K (kcal/mol): -1767.8497302501