Molecule SMILES: O=C1COC2CCC=C12
Rotational constants A, B, C (GHz): 3.02424, 1.56825, 1.08332
Dipole moment mu (Debye): 2.7713
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1081.6138
Zero-point vibrational energy (Hartree): 0.137594
Internal energy at 0 K (Hartree): -421.852322
Internal energy at 298.15 K (Hartree): -421.845064
Enthalpy at 298.15 K (Hartree): -421.84412
Free energy at 298.15 K (Hartree): -421.884201
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1752.9940821841
Atomization energy at 298.15 K (kcal/mol): -1763.549411073
Atomization enthalpy at 298.15 K (kcal/mol): -1773.032327081
Atomization free energy at 298.15 K (kcal/mol): -1636.858481518