Molecule SMILES: CC1CC2(CN2C)CO1
Rotational constants A, B, C (GHz): 2.70637, 1.34651, 1.10946
Dipole moment mu (Debye): 2.0156
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1204.358
Zero-point vibrational energy (Hartree): 0.193958
Internal energy at 0 K (Hartree): -404.325673
Internal energy at 298.15 K (Hartree): -404.316489
Enthalpy at 298.15 K (Hartree): -404.315545
Free energy at 298.15 K (Hartree): -404.359914
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -2037.06991652
Atomization energy at 298.15 K (kcal/mol): -2050.8594267951
Atomization enthalpy at 298.15 K (kcal/mol): -2063.307322828
Atomization free energy at 298.15 K (kcal/mol): -1888.9370044351