Molecule SMILES: CCC12CC(C1)C=C2C
Rotational constants A, B, C (GHz): 2.3356, 1.57079, 1.11877
Dipole moment mu (Debye): 0.4142
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1208.0792
Zero-point vibrational energy (Hartree): 0.206053
Internal energy at 0 K (Hartree): -351.138451
Internal energy at 298.15 K (Hartree): -351.129481
Enthalpy at 298.15 K (Hartree): -351.128537
Free energy at 298.15 K (Hartree): -351.17176
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -2204.866450629
Atomization energy at 298.15 K (kcal/mol): -2219.6800555921
Atomization enthalpy at 298.15 K (kcal/mol): -2232.72094763
Atomization free energy at 298.15 K (kcal/mol): -2050.0273498611