Molecule SMILES: CC1(CC=CCC=C1)C
Rotational constants A, B, C (GHz): 2.50961, 1.40437, 1.13892
Dipole moment mu (Debye): 0.2059
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1217.8217
Zero-point vibrational energy (Hartree): 0.206116
Internal energy at 0 K (Hartree): -351.170099
Internal energy at 298.15 K (Hartree): -351.160809
Enthalpy at 298.15 K (Hartree): -351.159865
Free energy at 298.15 K (Hartree): -351.203956
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -2224.725855461
Atomization energy at 298.15 K (kcal/mol): -2239.3386575441
Atomization enthalpy at 298.15 K (kcal/mol): -2252.379549582
Atomization free energy at 298.15 K (kcal/mol): -2070.2306296251