Molecule SMILES: C1CC(O1)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.33754, 1.01043, 0.97407
Dipole moment mu (Debye): 1.604
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1309.8477
Zero-point vibrational energy (Hartree): 0.184634
Internal energy at 0 K (Hartree): -387.013824
Internal energy at 298.15 K (Hartree): -387.006086
Enthalpy at 298.15 K (Hartree): -387.005142
Free energy at 298.15 K (Hartree): -387.046969
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1990.328653637
Atomization energy at 298.15 K (kcal/mol): -2004.137616691
Atomization enthalpy at 298.15 K (kcal/mol): -2015.992516719
Atomization free energy at 298.15 K (kcal/mol): -1848.501579493