Molecule SMILES: CC1=CCC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.46227, 1.41937, 1.13446
Dipole moment mu (Debye): 0.7323
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1187.5018
Zero-point vibrational energy (Hartree): 0.181059
Internal energy at 0 K (Hartree): -424.249691
Internal energy at 298.15 K (Hartree): -424.239954
Enthalpy at 298.15 K (Hartree): -424.23901
Free energy at 298.15 K (Hartree): -424.284042
Heat capacity at 298.15 K (cal/mol K): 37.113
Atomization energy at 0 K (kcal/mol): -2001.6614661771
Atomization energy at 298.15 K (kcal/mol): -2014.2154112311
Atomization enthalpy at 298.15 K (kcal/mol): -2026.0703112591
Atomization free energy at 298.15 K (kcal/mol): -1860.3351442151