Molecule SMILES: CCC12CC(OC1)C2C
Rotational constants A, B, C (GHz): 2.56044, 1.36954, 1.20048
Dipole moment mu (Debye): 1.7502
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1196.2818
Zero-point vibrational energy (Hartree): 0.206469
Internal energy at 0 K (Hartree): -388.280751
Internal energy at 298.15 K (Hartree): -388.271814
Enthalpy at 298.15 K (Hartree): -388.27087
Free energy at 298.15 K (Hartree): -388.314065
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -2157.4851285661
Atomization energy at 298.15 K (kcal/mol): -2172.3188138171
Atomization enthalpy at 298.15 K (kcal/mol): -2185.359705855
Atomization free energy at 298.15 K (kcal/mol): -2002.3931416711