Molecule SMILES: CC1CC1(O)CO
Rotational constants A, B, C (GHz): 5.18756, 1.71886, 1.58496
Dipole moment mu (Debye): 0.8857
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 841.9375
Zero-point vibrational energy (Hartree): 0.146556
Internal energy at 0 K (Hartree): -346.835129
Internal energy at 298.15 K (Hartree): -346.826814
Enthalpy at 298.15 K (Hartree): -346.82587
Free energy at 298.15 K (Hartree): -346.867377
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1549.558801929
Atomization energy at 298.15 K (kcal/mol): -1559.4495987871
Atomization enthalpy at 298.15 K (kcal/mol): -1568.933769813
Atomization free energy at 298.15 K (kcal/mol): -1438.538027122