Molecule SMILES: CCC1=CCC(O)C1O
Rotational constants A, B, C (GHz): 2.74588, 1.21544, 0.95441
Dipole moment mu (Debye): 0.6905
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1304.5037
Zero-point vibrational energy (Hartree): 0.182453
Internal energy at 0 K (Hartree): -424.242255
Internal energy at 298.15 K (Hartree): -424.232635
Enthalpy at 298.15 K (Hartree): -424.231691
Free energy at 298.15 K (Hartree): -424.277205
Heat capacity at 298.15 K (cal/mol K): 35.777
Atomization energy at 0 K (kcal/mol): -1996.9953092531
Atomization energy at 298.15 K (kcal/mol): -2009.6226728601
Atomization enthalpy at 298.15 K (kcal/mol): -2021.4775728881
Atomization free energy at 298.15 K (kcal/mol): -1856.0448651821