Molecule SMILES: CC1=CC(O)CCC=C1
Rotational constants A, B, C (GHz): 2.04652, 1.51957, 0.91348
Dipole moment mu (Debye): 1.5357
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1310.8505
Zero-point vibrational energy (Hartree): 0.1833
Internal energy at 0 K (Hartree): -387.107329
Internal energy at 298.15 K (Hartree): -387.098288
Enthalpy at 298.15 K (Hartree): -387.097343
Free energy at 298.15 K (Hartree): -387.141268
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -2049.003882682
Atomization energy at 298.15 K (kcal/mol): -2061.9952015091
Atomization enthalpy at 298.15 K (kcal/mol): -2073.849474028
Atomization free energy at 298.15 K (kcal/mol): -1907.6750506841