Molecule SMILES: CCC12CC(C1)C2OC
Rotational constants A, B, C (GHz): 2.91972, 1.12619, 0.9618
Dipole moment mu (Debye): 0.8244
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1367.5276
Zero-point vibrational energy (Hartree): 0.205188
Internal energy at 0 K (Hartree): -388.240194
Internal energy at 298.15 K (Hartree): -388.230683
Enthalpy at 298.15 K (Hartree): -388.229739
Free energy at 298.15 K (Hartree): -388.274831
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -2132.035246053
Atomization energy at 298.15 K (kcal/mol): -2146.5087411381
Atomization enthalpy at 298.15 K (kcal/mol): -2159.549633176
Atomization free energy at 298.15 K (kcal/mol): -1977.7734535651