Molecule SMILES: CCC12CC(C1)(C2)OC
Rotational constants A, B, C (GHz): 4.34047, 0.90958, 0.90009
Dipole moment mu (Debye): 1.1809
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1448.5681
Zero-point vibrational energy (Hartree): 0.205094
Internal energy at 0 K (Hartree): -388.245347
Internal energy at 298.15 K (Hartree): -388.23585
Enthalpy at 298.15 K (Hartree): -388.234906
Free energy at 298.15 K (Hartree): -388.279673
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -2135.26879993
Atomization energy at 298.15 K (kcal/mol): -2149.7510801411
Atomization enthalpy at 298.15 K (kcal/mol): -2162.791972179
Atomization free energy at 298.15 K (kcal/mol): -1980.8118521431