Molecule SMILES: COCC1COCC=C1
Rotational constants A, B, C (GHz): 4.30292, 0.84715, 0.74389
Dipole moment mu (Debye): 1.7479
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1562.2952
Zero-point vibrational energy (Hartree): 0.18275
Internal energy at 0 K (Hartree): -424.215783
Internal energy at 298.15 K (Hartree): -424.206604
Enthalpy at 298.15 K (Hartree): -424.205659
Free energy at 298.15 K (Hartree): -424.250302
Heat capacity at 298.15 K (cal/mol K): 33.576
Atomization energy at 0 K (kcal/mol): -1980.383891005
Atomization energy at 298.15 K (kcal/mol): -1993.287986081
Atomization enthalpy at 298.15 K (kcal/mol): -2005.1422586
Atomization free energy at 298.15 K (kcal/mol): -1839.162990555