Molecule SMILES: CCC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.84872, 1.3329, 1.28075
Dipole moment mu (Debye): 0.2295
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1161.0259
Zero-point vibrational energy (Hartree): 0.208848
Internal energy at 0 K (Hartree): -351.171826
Internal energy at 298.15 K (Hartree): -351.163755
Enthalpy at 298.15 K (Hartree): -351.162811
Free energy at 298.15 K (Hartree): -351.204259
Heat capacity at 298.15 K (cal/mol K): 33.061
Atomization energy at 0 K (kcal/mol): -2225.8095635041
Atomization energy at 298.15 K (kcal/mol): -2241.1872990581
Atomization enthalpy at 298.15 K (kcal/mol): -2254.228191096
Atomization free energy at 298.15 K (kcal/mol): -2070.420764852