Molecule SMILES: CC1CCC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.31114, 1.62501, 1.2361
Dipole moment mu (Debye): 2.9494
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1120.9409
Zero-point vibrational energy (Hartree): 0.195747
Internal energy at 0 K (Hartree): -404.341659
Internal energy at 298.15 K (Hartree): -404.332885
Enthalpy at 298.15 K (Hartree): -404.331941
Free energy at 298.15 K (Hartree): -404.374862
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -2047.1012753941
Atomization energy at 298.15 K (kcal/mol): -2061.1480643591
Atomization enthalpy at 298.15 K (kcal/mol): -2073.595960392
Atomization free energy at 298.15 K (kcal/mol): -1898.3170089671