Molecule SMILES: CC1CC23CC(OC2)C13
Rotational constants A, B, C (GHz): 2.91261, 1.57534, 1.40887
Dipole moment mu (Debye): 1.7143
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1035.2235
Zero-point vibrational energy (Hartree): 0.184302
Internal energy at 0 K (Hartree): -386.99009
Internal energy at 298.15 K (Hartree): -386.982573
Enthalpy at 298.15 K (Hartree): -386.981629
Free energy at 298.15 K (Hartree): -387.02164
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1975.4353550311
Atomization energy at 298.15 K (kcal/mol): -1989.3829975741
Atomization enthalpy at 298.15 K (kcal/mol): -2001.237897602
Atomization free energy at 298.15 K (kcal/mol): -1832.6074040321