Molecule SMILES: CC12CC1(O)CC21CN1
Rotational constants A, B, C (GHz): 2.71195, 1.43471, 1.21543
Dipole moment mu (Debye): 1.3034
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1112.6413
Zero-point vibrational energy (Hartree): 0.169975
Internal energy at 0 K (Hartree): -403.091496
Internal energy at 298.15 K (Hartree): -403.082614
Enthalpy at 298.15 K (Hartree): -403.081669
Free energy at 298.15 K (Hartree): -403.124455
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1890.4643613411
Atomization energy at 298.15 K (kcal/mol): -1902.666273846
Atomization enthalpy at 298.15 K (kcal/mol): -1913.92755036
Atomization free energy at 298.15 K (kcal/mol): -1754.89794449