Molecule SMILES: CC1C2OC2C2CC1O2
Rotational constants A, B, C (GHz): 2.46274, 2.01195, 1.48804
Dipole moment mu (Debye): 0.5508
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 949.0368
Zero-point vibrational energy (Hartree): 0.16118
Internal energy at 0 K (Hartree): -422.99637
Internal energy at 298.15 K (Hartree): -422.989213
Enthalpy at 298.15 K (Hartree): -422.988269
Free energy at 298.15 K (Hartree): -423.027586
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1843.0428787021
Atomization energy at 298.15 K (kcal/mol): -1855.438691488
Atomization enthalpy at 298.15 K (kcal/mol): -1866.107599506
Atomization free energy at 298.15 K (kcal/mol): -1713.120277797