Molecule SMILES: CC1CC(O)C(O)C=C1
Rotational constants A, B, C (GHz): 2.5432, 1.30109, 1.00903
Dipole moment mu (Debye): 2.7087
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1251.1489
Zero-point vibrational energy (Hartree): 0.183409
Internal energy at 0 K (Hartree): -424.244143
Internal energy at 298.15 K (Hartree): -424.23522
Enthalpy at 298.15 K (Hartree): -424.234276
Free energy at 298.15 K (Hartree): -424.277333
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1998.1800462451
Atomization energy at 298.15 K (kcal/mol): -2011.2447836251
Atomization enthalpy at 298.15 K (kcal/mol): -2023.0996836531
Atomization free energy at 298.15 K (kcal/mol): -1856.125186334