Molecule SMILES: OC1CC(CN2CC2)C1
Rotational constants A, B, C (GHz): 5.3084, 0.69161, 0.67668
Dipole moment mu (Debye): 2.2064
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1726.8016
Zero-point vibrational energy (Hartree): 0.193926
Internal energy at 0 K (Hartree): -404.29958
Internal energy at 298.15 K (Hartree): -404.290262
Enthalpy at 298.15 K (Hartree): -404.289318
Free energy at 298.15 K (Hartree): -404.334503
Heat capacity at 298.15 K (cal/mol K): 35.007
Atomization energy at 0 K (kcal/mol): -2020.696324183
Atomization energy at 298.15 K (kcal/mol): -2034.401748252
Atomization enthalpy at 298.15 K (kcal/mol): -2046.849644285
Atomization free energy at 298.15 K (kcal/mol): -1872.991373236