Molecule SMILES: OC1CCC=CC(O)C1
Rotational constants A, B, C (GHz): 2.06179, 1.46661, 0.91508
Dipole moment mu (Debye): 2.7796
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1287.4873
Zero-point vibrational energy (Hartree): 0.183053
Internal energy at 0 K (Hartree): -424.230207
Internal energy at 298.15 K (Hartree): -424.221174
Enthalpy at 298.15 K (Hartree): -424.22023
Free energy at 298.15 K (Hartree): -424.263652
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -1989.4350808211
Atomization energy at 298.15 K (kcal/mol): -2002.4307922111
Atomization enthalpy at 298.15 K (kcal/mol): -2014.285692239
Atomization free energy at 298.15 K (kcal/mol): -1847.5402357051