Molecule SMILES: CCC12CC1C=CC2C
Rotational constants A, B, C (GHz): 2.41255, 1.49801, 1.13775
Dipole moment mu (Debye): 0.2608
Isotropic polarizability alpha (Bohr^3): 90.07
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1202.3115
Zero-point vibrational energy (Hartree): 0.206103
Internal energy at 0 K (Hartree): -351.163094
Internal energy at 298.15 K (Hartree): -351.15398
Enthalpy at 298.15 K (Hartree): -351.153035
Free energy at 298.15 K (Hartree): -351.196567
Heat capacity at 298.15 K (cal/mol K): 35.879
Atomization energy at 0 K (kcal/mol): -2220.330154916
Atomization energy at 298.15 K (kcal/mol): -2235.0533985831
Atomization enthalpy at 298.15 K (kcal/mol): -2248.093663112
Atomization free energy at 298.15 K (kcal/mol): -2065.5939656241