Molecule SMILES: CCC1=CC2CC1C2O
Rotational constants A, B, C (GHz): 3.49552, 1.07327, 1.02185
Dipole moment mu (Debye): 1.187
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1290.6523
Zero-point vibrational energy (Hartree): 0.182985
Internal energy at 0 K (Hartree): -387.062603
Internal energy at 298.15 K (Hartree): -387.053986
Enthalpy at 298.15 K (Hartree): -387.053042
Free energy at 298.15 K (Hartree): -387.095802
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -2020.9379151481
Atomization energy at 298.15 K (kcal/mol): -2034.1952977911
Atomization enthalpy at 298.15 K (kcal/mol): -2046.050197819
Atomization free energy at 298.15 K (kcal/mol): -1879.1447264901