Molecule SMILES: OC1CC2=CC3OC3C12
Rotational constants A, B, C (GHz): 2.951, 1.81436, 1.46285
Dipole moment mu (Debye): 2.5363
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 919.5758
Zero-point vibrational energy (Hartree): 0.13739
Internal energy at 0 K (Hartree): -421.778063
Internal energy at 298.15 K (Hartree): -421.771266
Enthalpy at 298.15 K (Hartree): -421.770322
Free energy at 298.15 K (Hartree): -421.808955
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1706.395891353
Atomization energy at 298.15 K (kcal/mol): -1717.2405018911
Atomization enthalpy at 298.15 K (kcal/mol): -1726.7234178991
Atomization free energy at 298.15 K (kcal/mol): -1589.6409393041