Molecule SMILES: CC1=CC2CCC2C1
Rotational constants A, B, C (GHz): 4.24401, 1.62507, 1.40375
Dipole moment mu (Debye): 0.296
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 975.9923
Zero-point vibrational energy (Hartree): 0.178869
Internal energy at 0 K (Hartree): -311.882729
Internal energy at 298.15 K (Hartree): -311.875359
Enthalpy at 298.15 K (Hartree): -311.874415
Free energy at 298.15 K (Hartree): -311.914128
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1948.589264993
Atomization energy at 298.15 K (kcal/mol): -1961.7405986151
Atomization enthalpy at 298.15 K (kcal/mol): -1973.003130147
Atomization free energy at 298.15 K (kcal/mol): -1815.0497022121