Molecule SMILES: CCC1=CC(O)CC1O
Rotational constants A, B, C (GHz): 2.77195, 1.13412, 0.99426
Dipole moment mu (Debye): 2.4517
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1309.7628
Zero-point vibrational energy (Hartree): 0.182351
Internal energy at 0 K (Hartree): -424.239538
Internal energy at 298.15 K (Hartree): -424.229969
Enthalpy at 298.15 K (Hartree): -424.229025
Free energy at 298.15 K (Hartree): -424.274165
Heat capacity at 298.15 K (cal/mol K): 35.958
Atomization energy at 0 K (kcal/mol): -1995.2903673001
Atomization energy at 298.15 K (kcal/mol): -2007.949733866
Atomization enthalpy at 298.15 K (kcal/mol): -2019.804633894
Atomization free energy at 298.15 K (kcal/mol): -1854.137237822