Molecule SMILES: CC1CCC=C(C)C=C1
Rotational constants A, B, C (GHz): 2.86777, 1.16791, 0.89269
Dipole moment mu (Debye): 0.4018
Isotropic polarizability alpha (Bohr^3): 96.45
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1402.621
Zero-point vibrational energy (Hartree): 0.206845
Internal energy at 0 K (Hartree): -351.182146
Internal energy at 298.15 K (Hartree): -351.172842
Enthalpy at 298.15 K (Hartree): -351.171898
Free energy at 298.15 K (Hartree): -351.21626
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -2232.285456384
Atomization energy at 298.15 K (kcal/mol): -2246.8894733411
Atomization enthalpy at 298.15 K (kcal/mol): -2259.930365379
Atomization free energy at 298.15 K (kcal/mol): -2077.951500361