Molecule SMILES: CC1(C)C2CC2C1(C)O
Rotational constants A, B, C (GHz): 1.83492, 1.79776, 1.48544
Dipole moment mu (Debye): 1.0545
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1100.5811
Zero-point vibrational energy (Hartree): 0.20353
Internal energy at 0 K (Hartree): -388.269104
Internal energy at 298.15 K (Hartree): -388.259421
Enthalpy at 298.15 K (Hartree): -388.258476
Free energy at 298.15 K (Hartree): -388.30217
Heat capacity at 298.15 K (cal/mol K): 39.002
Atomization energy at 0 K (kcal/mol): -2150.1765312431
Atomization energy at 298.15 K (kcal/mol): -2164.5420947801
Atomization enthalpy at 298.15 K (kcal/mol): -2177.582359309
Atomization free energy at 298.15 K (kcal/mol): -1994.9289221161