Molecule SMILES: C1CC(=CCOC1)CO
Rotational constants A, B, C (GHz): 2.97924, 1.08353, 0.85421
Dipole moment mu (Debye): 1.3849
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1380.1977
Zero-point vibrational energy (Hartree): 0.183654
Internal energy at 0 K (Hartree): -424.221853
Internal energy at 298.15 K (Hartree): -424.212925
Enthalpy at 298.15 K (Hartree): -424.211981
Free energy at 298.15 K (Hartree): -424.255868
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1984.1928706351
Atomization energy at 298.15 K (kcal/mol): -1997.2544704701
Atomization enthalpy at 298.15 K (kcal/mol): -2009.109370498
Atomization free energy at 298.15 K (kcal/mol): -1842.655705649