Molecule SMILES: CC1=CCCC2OC12C
Rotational constants A, B, C (GHz): 2.19291, 1.77468, 1.18196
Dipole moment mu (Debye): 1.7952
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1136.6032
Zero-point vibrational energy (Hartree): 0.182473
Internal energy at 0 K (Hartree): -387.10021
Internal energy at 298.15 K (Hartree): -387.0914
Enthalpy at 298.15 K (Hartree): -387.090456
Free energy at 298.15 K (Hartree): -387.133178
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -2044.5366461111
Atomization energy at 298.15 K (kcal/mol): -2057.6729195171
Atomization enthalpy at 298.15 K (kcal/mol): -2069.527819545
Atomization free energy at 298.15 K (kcal/mol): -1902.5985028741