Molecule SMILES: CCCC1C=CC2OC12
Rotational constants A, B, C (GHz): 3.89945, 0.92009, 0.82625
Dipole moment mu (Debye): 1.7587
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1472.0557
Zero-point vibrational energy (Hartree): 0.182794
Internal energy at 0 K (Hartree): -387.081708
Internal energy at 298.15 K (Hartree): -387.072979
Enthalpy at 298.15 K (Hartree): -387.072035
Free energy at 298.15 K (Hartree): -387.115604
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -2032.9264745931
Atomization energy at 298.15 K (kcal/mol): -2046.1135762281
Atomization enthalpy at 298.15 K (kcal/mol): -2057.968476256
Atomization free energy at 298.15 K (kcal/mol): -1891.5706597081