Molecule SMILES: CC1=C(CO)CCC1O
Rotational constants A, B, C (GHz): 2.53579, 1.15861, 0.89051
Dipole moment mu (Debye): 0.7188
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1357.3184
Zero-point vibrational energy (Hartree): 0.181879
Internal energy at 0 K (Hartree): -424.24054
Internal energy at 298.15 K (Hartree): -424.230622
Enthalpy at 298.15 K (Hartree): -424.229678
Free energy at 298.15 K (Hartree): -424.275607
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1995.9191313181
Atomization energy at 298.15 K (kcal/mol): -2008.359497243
Atomization enthalpy at 298.15 K (kcal/mol): -2020.214397271
Atomization free energy at 298.15 K (kcal/mol): -1855.0421058