Molecule SMILES: CC1(C)C(O)C1O
Rotational constants A, B, C (GHz): 3.39543, 2.24911, 2.0787
Dipole moment mu (Debye): 1.9606
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 750.2223
Zero-point vibrational energy (Hartree): 0.146016
Internal energy at 0 K (Hartree): -346.833711
Internal energy at 298.15 K (Hartree): -346.825409
Enthalpy at 298.15 K (Hartree): -346.824464
Free energy at 298.15 K (Hartree): -346.865542
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1548.668994167
Atomization energy at 298.15 K (kcal/mol): -1558.567948642
Atomization enthalpy at 298.15 K (kcal/mol): -1568.051492159
Atomization free energy at 298.15 K (kcal/mol): -1437.386548107