Molecule SMILES: CCC1=CC2COC1C2
Rotational constants A, B, C (GHz): 3.39843, 1.21061, 1.16804
Dipole moment mu (Debye): 1.3565
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1191.3509
Zero-point vibrational energy (Hartree): 0.184701
Internal energy at 0 K (Hartree): -387.097531
Internal energy at 298.15 K (Hartree): -387.089557
Enthalpy at 298.15 K (Hartree): -387.088613
Free energy at 298.15 K (Hartree): -387.130187
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -2042.8555495001
Atomization energy at 298.15 K (kcal/mol): -2056.5164204301
Atomization enthalpy at 298.15 K (kcal/mol): -2068.371320458
Atomization free energy at 298.15 K (kcal/mol): -1900.7216234551