Molecule SMILES: CCC12CC(O1)C1OC21
Rotational constants A, B, C (GHz): 3.43597, 1.4272, 1.25633
Dipole moment mu (Debye): 2.9577
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1063.5794
Zero-point vibrational energy (Hartree): 0.159283
Internal energy at 0 K (Hartree): -422.968575
Internal energy at 298.15 K (Hartree): -422.960978
Enthalpy at 298.15 K (Hartree): -422.960034
Free energy at 298.15 K (Hartree): -423.000567
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1825.6012660471
Atomization energy at 298.15 K (kcal/mol): -1837.7209748731
Atomization enthalpy at 298.15 K (kcal/mol): -1848.3898828911
Atomization free energy at 298.15 K (kcal/mol): -1696.165612126