Molecule SMILES: C1OCC23C=CCC2C13
Rotational constants A, B, C (GHz): 3.84999, 1.43473, 1.23448
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1045.5554
Zero-point vibrational energy (Hartree): 0.162328
Internal energy at 0 K (Hartree): -385.891696
Internal energy at 298.15 K (Hartree): -385.884801
Enthalpy at 298.15 K (Hartree): -385.883857
Free energy at 298.15 K (Hartree): -385.922664
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1914.0348543991
Atomization energy at 298.15 K (kcal/mol): -1926.595702052
Atomization enthalpy at 298.15 K (kcal/mol): -1937.26461007
Atomization free energy at 298.15 K (kcal/mol): -1784.212654934