Molecule SMILES: CCC1=CC(O)CCC1
Rotational constants A, B, C (GHz): 2.70501, 1.05587, 0.82778
Dipole moment mu (Debye): 1.9575
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1477.7566
Zero-point vibrational energy (Hartree): 0.206613
Internal energy at 0 K (Hartree): -388.317515
Internal energy at 298.15 K (Hartree): -388.307953
Enthalpy at 298.15 K (Hartree): -388.307009
Free energy at 298.15 K (Hartree): -388.351988
Heat capacity at 298.15 K (cal/mol K): 36.567
Atomization energy at 0 K (kcal/mol): -2180.5548694421
Atomization energy at 298.15 K (kcal/mol): -2194.9963615681
Atomization enthalpy at 298.15 K (kcal/mol): -2208.037253606
Atomization free energy at 298.15 K (kcal/mol): -2026.1901654781