Molecule SMILES: CCC1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.08779, 1.21316, 0.91833
Dipole moment mu (Debye): 0.9175
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1320.6503
Zero-point vibrational energy (Hartree): 0.183024
Internal energy at 0 K (Hartree): -387.097494
Internal energy at 298.15 K (Hartree): -387.088651
Enthalpy at 298.15 K (Hartree): -387.087707
Free energy at 298.15 K (Hartree): -387.131292
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -2042.832331667
Atomization energy at 298.15 K (kcal/mol): -2055.9478972761
Atomization enthalpy at 298.15 K (kcal/mol): -2067.802797304
Atomization free energy at 298.15 K (kcal/mol): -1901.4150209