Molecule SMILES: CC1=C(C)C(O)CC1O
Rotational constants A, B, C (GHz): 2.12823, 1.47217, 0.94602
Dipole moment mu (Debye): 1.3673
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1282.1133
Zero-point vibrational energy (Hartree): 0.180753
Internal energy at 0 K (Hartree): -424.248407
Internal energy at 298.15 K (Hartree): -424.238203
Enthalpy at 298.15 K (Hartree): -424.237259
Free energy at 298.15 K (Hartree): -424.283537
Heat capacity at 298.15 K (cal/mol K): 37.605
Atomization energy at 0 K (kcal/mol): -2000.8557446211
Atomization energy at 298.15 K (kcal/mol): -2013.1166429721
Atomization enthalpy at 298.15 K (kcal/mol): -2024.971543
Atomization free energy at 298.15 K (kcal/mol): -1860.0182521701