Molecule SMILES: O=C1CCC11OCC=C1
Rotational constants A, B, C (GHz): 3.04826, 1.40234, 1.26465
Dipole moment mu (Debye): 3.1365
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1056.6043
Zero-point vibrational energy (Hartree): 0.13543
Internal energy at 0 K (Hartree): -421.833469
Internal energy at 298.15 K (Hartree): -421.825636
Enthalpy at 298.15 K (Hartree): -421.824692
Free energy at 298.15 K (Hartree): -421.866254
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1741.163655007
Atomization energy at 298.15 K (kcal/mol): -1751.3581662211
Atomization enthalpy at 298.15 K (kcal/mol): -1760.841082229
Atomization free energy at 298.15 K (kcal/mol): -1625.5965774951