Molecule SMILES: CC1OC1C1CC2CN12
Rotational constants A, B, C (GHz): 3.85811, 1.05653, 0.92827
Dipole moment mu (Debye): 3.215
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1311.7344
Zero-point vibrational energy (Hartree): 0.170802
Internal energy at 0 K (Hartree): -403.076573
Internal energy at 298.15 K (Hartree): -403.068086
Enthalpy at 298.15 K (Hartree): -403.067142
Free energy at 298.15 K (Hartree): -403.1103
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1881.1000445341
Atomization energy at 298.15 K (kcal/mol): -1893.549823094
Atomization enthalpy at 298.15 K (kcal/mol): -1904.811727117
Atomization free energy at 298.15 K (kcal/mol): -1746.015554595