Molecule SMILES: CC1CC(O)C1
Rotational constants A, B, C (GHz): 8.21533, 2.25023, 2.04733
Dipole moment mu (Debye): 1.398
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 659.729
Zero-point vibrational energy (Hartree): 0.142766
Internal energy at 0 K (Hartree): -271.62464
Internal energy at 298.15 K (Hartree): -271.618
Enthalpy at 298.15 K (Hartree): -271.617056
Free energy at 298.15 K (Hartree): -271.65458
Heat capacity at 298.15 K (cal/mol K): 24.723
Atomization energy at 0 K (kcal/mol): -1457.998963739
Atomization energy at 298.15 K (kcal/mol): -1468.052285428
Atomization enthalpy at 298.15 K (kcal/mol): -1476.944087958
Atomization free energy at 298.15 K (kcal/mol): -1354.913040237