Molecule SMILES: CC12CCC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.06317, 1.86487, 1.60514
Dipole moment mu (Debye): 1.7685
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1015.1554
Zero-point vibrational energy (Hartree): 0.181497
Internal energy at 0 K (Hartree): -387.053007
Internal energy at 298.15 K (Hartree): -387.044434
Enthalpy at 298.15 K (Hartree): -387.04349
Free energy at 298.15 K (Hartree): -387.085467
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -2014.916338784
Atomization energy at 298.15 K (kcal/mol): -2028.2013318231
Atomization enthalpy at 298.15 K (kcal/mol): -2040.056231851
Atomization free energy at 298.15 K (kcal/mol): -1872.6594209751