Molecule SMILES: C1CC2(C1)CC(C2)O
Rotational constants A, B, C (GHz): 5.28294, 1.21629, 1.21018
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1082.9422
Zero-point vibrational energy (Hartree): 0.177471
Internal energy at 0 K (Hartree): -348.981771
Internal energy at 298.15 K (Hartree): -348.973924
Enthalpy at 298.15 K (Hartree): -348.97298
Free energy at 298.15 K (Hartree): -349.013861
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1874.063158608
Atomization energy at 298.15 K (kcal/mol): -1886.914542928
Atomization enthalpy at 298.15 K (kcal/mol): -1898.17707446
Atomization free energy at 298.15 K (kcal/mol): -1740.7011808741