Molecule SMILES: CC1OC2C3C1CC23O
Rotational constants A, B, C (GHz): 3.91873, 1.33889, 1.2293
Dipole moment mu (Debye): 0.6101
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1068.9872
Zero-point vibrational energy (Hartree): 0.159507
Internal energy at 0 K (Hartree): -422.997263
Internal energy at 298.15 K (Hartree): -422.989456
Enthalpy at 298.15 K (Hartree): -422.988512
Free energy at 298.15 K (Hartree): -423.029061
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1843.603244239
Atomization energy at 298.15 K (kcal/mol): -1855.5911761751
Atomization enthalpy at 298.15 K (kcal/mol): -1866.260084193
Atomization free energy at 298.15 K (kcal/mol): -1714.045853572