Molecule SMILES: C1CC23C=CCC2OC13
Rotational constants A, B, C (GHz): 3.25871, 1.67679, 1.3322
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 997.8606
Zero-point vibrational energy (Hartree): 0.161479
Internal energy at 0 K (Hartree): -385.870402
Internal energy at 298.15 K (Hartree): -385.863429
Enthalpy at 298.15 K (Hartree): -385.862485
Free energy at 298.15 K (Hartree): -385.901618
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1900.6726777531
Atomization energy at 298.15 K (kcal/mol): -1913.1845797041
Atomization enthalpy at 298.15 K (kcal/mol): -1923.853487722
Atomization free energy at 298.15 K (kcal/mol): -1771.0061005201