Molecule SMILES: C1CC(=C(C1)CO)CO
Rotational constants A, B, C (GHz): 2.14557, 1.44055, 0.95793
Dipole moment mu (Debye): 2.9842
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1279.6463
Zero-point vibrational energy (Hartree): 0.183108
Internal energy at 0 K (Hartree): -424.232523
Internal energy at 298.15 K (Hartree): -424.222986
Enthalpy at 298.15 K (Hartree): -424.222042
Free energy at 298.15 K (Hartree): -424.267423
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -1990.8883916651
Atomization energy at 298.15 K (kcal/mol): -2003.567838519
Atomization enthalpy at 298.15 K (kcal/mol): -2015.422738547
Atomization free energy at 298.15 K (kcal/mol): -1849.9065721441