Molecule SMILES: OC12C3CC1COC2C3
Rotational constants A, B, C (GHz): 2.20972, 1.87619, 1.82452
Dipole moment mu (Debye): 0.9962
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 924.6232
Zero-point vibrational energy (Hartree): 0.16066
Internal energy at 0 K (Hartree): -423.002621
Internal energy at 298.15 K (Hartree): -422.995187
Enthalpy at 298.15 K (Hartree): -422.994243
Free energy at 298.15 K (Hartree): -423.034249
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1846.965437461
Atomization energy at 298.15 K (kcal/mol): -1859.187430254
Atomization enthalpy at 298.15 K (kcal/mol): -1869.856338272
Atomization free energy at 298.15 K (kcal/mol): -1717.301370264