Molecule SMILES: CC1C2C3CC2OC1O3
Rotational constants A, B, C (GHz): 3.09844, 1.76446, 1.66829
Dipole moment mu (Debye): 2.1051
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 915.3912
Zero-point vibrational energy (Hartree): 0.162111
Internal energy at 0 K (Hartree): -423.027937
Internal energy at 298.15 K (Hartree): -423.021238
Enthalpy at 298.15 K (Hartree): -423.020294
Free energy at 298.15 K (Hartree): -423.058647
Heat capacity at 298.15 K (cal/mol K): 28.101
Atomization energy at 0 K (kcal/mol): -1862.8514553051
Atomization energy at 298.15 K (kcal/mol): -1875.5346672131
Atomization enthalpy at 298.15 K (kcal/mol): -1886.203575231
Atomization free energy at 298.15 K (kcal/mol): -1732.6113348461