Molecule SMILES: CC1C=CCC(O)C1O
Rotational constants A, B, C (GHz): 2.40423, 1.51582, 1.10306
Dipole moment mu (Debye): 2.0231
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1170.1085
Zero-point vibrational energy (Hartree): 0.182991
Internal energy at 0 K (Hartree): -424.242638
Internal energy at 298.15 K (Hartree): -424.233578
Enthalpy at 298.15 K (Hartree): -424.232634
Free energy at 298.15 K (Hartree): -424.275795
Heat capacity at 298.15 K (cal/mol K): 35.5
Atomization energy at 0 K (kcal/mol): -1997.2356452001
Atomization energy at 298.15 K (kcal/mol): -2010.2144138471
Atomization enthalpy at 298.15 K (kcal/mol): -2022.0693138751
Atomization free energy at 298.15 K (kcal/mol): -1855.1600774921