Molecule SMILES: CC1(C)CC1(O)CO
Rotational constants A, B, C (GHz): 2.731, 1.66756, 1.42455
Dipole moment mu (Debye): 1.9339
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1002.7642
Zero-point vibrational energy (Hartree): 0.174727
Internal energy at 0 K (Hartree): -386.127471
Internal energy at 298.15 K (Hartree): -386.118083
Enthalpy at 298.15 K (Hartree): -386.117139
Free energy at 298.15 K (Hartree): -386.160731
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -1828.8153671451
Atomization energy at 298.15 K (kcal/mol): -1840.6991325871
Atomization enthalpy at 298.15 K (kcal/mol): -1851.961664119
Atomization free energy at 298.15 K (kcal/mol): -1695.9315512691