Molecule SMILES: CC1OCCC=CC=C1
Rotational constants A, B, C (GHz): 2.4591, 1.55014, 1.08808
Dipole moment mu (Debye): 1.0387
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1181.7095
Zero-point vibrational energy (Hartree): 0.183694
Internal energy at 0 K (Hartree): -387.093341
Internal energy at 298.15 K (Hartree): -387.084857
Enthalpy at 298.15 K (Hartree): -387.083913
Free energy at 298.15 K (Hartree): -387.126169
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -2040.2262867901
Atomization energy at 298.15 K (kcal/mol): -2053.56712813
Atomization enthalpy at 298.15 K (kcal/mol): -2065.422028158
Atomization free energy at 298.15 K (kcal/mol): -1898.200292293