Molecule SMILES: C1C2CC1C1OC1C2
Rotational constants A, B, C (GHz): 3.49947, 2.42294, 2.03288
Dipole moment mu (Debye): 1.7876
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 748.0927
Zero-point vibrational energy (Hartree): 0.157352
Internal energy at 0 K (Hartree): -347.784954
Internal energy at 298.15 K (Hartree): -347.779091
Enthalpy at 298.15 K (Hartree): -347.778147
Free energy at 298.15 K (Hartree): -347.814474
Heat capacity at 298.15 K (cal/mol K): 25.019
Atomization energy at 0 K (kcal/mol): -1750.9013396691
Atomization energy at 298.15 K (kcal/mol): -1763.2205963571
Atomization enthalpy at 298.15 K (kcal/mol): -1773.297135879
Atomization free energy at 298.15 K (kcal/mol): -1629.2976255771