Molecule SMILES: CCC1=CC(O)COC1
Rotational constants A, B, C (GHz): 2.85029, 1.0721, 0.84508
Dipole moment mu (Debye): 2.2955
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1419.438
Zero-point vibrational energy (Hartree): 0.182588
Internal energy at 0 K (Hartree): -424.231895
Internal energy at 298.15 K (Hartree): -424.222542
Enthalpy at 298.15 K (Hartree): -424.221598
Free energy at 298.15 K (Hartree): -424.266271
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -1990.4943160131
Atomization energy at 298.15 K (kcal/mol): -2003.289224523
Atomization enthalpy at 298.15 K (kcal/mol): -2015.144124551
Atomization free energy at 298.15 K (kcal/mol): -1849.1836817761