Molecule SMILES: CC1(CC1)C2(CC2)CO
Rotational constants A, B, C (GHz): 2.51211, 1.325, 1.03822
Dipole moment mu (Debye): 1.4128
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1260.3958
Zero-point vibrational energy (Hartree): 0.204913
Internal energy at 0 K (Hartree): -388.254989
Internal energy at 298.15 K (Hartree): -388.245316
Enthalpy at 298.15 K (Hartree): -388.244372
Free energy at 298.15 K (Hartree): -388.288949
Heat capacity at 298.15 K (cal/mol K): 38.048
Atomization energy at 0 K (kcal/mol): -2141.3192417081
Atomization energy at 298.15 K (kcal/mol): -2155.6910803351
Atomization enthalpy at 298.15 K (kcal/mol): -2168.731972373
Atomization free energy at 298.15 K (kcal/mol): -1986.6326256271