Molecule SMILES: OC1CC2C3OC3C=C12
Rotational constants A, B, C (GHz): 3.49694, 1.43101, 1.24486
Dipole moment mu (Debye): 1.3713
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1017.6396
Zero-point vibrational energy (Hartree): 0.137171
Internal energy at 0 K (Hartree): -421.778354
Internal energy at 298.15 K (Hartree): -421.771333
Enthalpy at 298.15 K (Hartree): -421.770389
Free energy at 298.15 K (Hartree): -421.809678
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1706.578496472
Atomization energy at 298.15 K (kcal/mol): -1717.282544994
Atomization enthalpy at 298.15 K (kcal/mol): -1726.765461002
Atomization free energy at 298.15 K (kcal/mol): -1590.094628311