Molecule SMILES: CC1CC2C=CC1C2C
Rotational constants A, B, C (GHz): 2.30943, 1.71353, 1.42785
Dipole moment mu (Debye): 0.2127
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1080.5192
Zero-point vibrational energy (Hartree): 0.208359
Internal energy at 0 K (Hartree): -351.173354
Internal energy at 298.15 K (Hartree): -351.165194
Enthalpy at 298.15 K (Hartree): -351.16425
Free energy at 298.15 K (Hartree): -351.205296
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -2226.7683972561
Atomization energy at 298.15 K (kcal/mol): -2242.0902845091
Atomization enthalpy at 298.15 K (kcal/mol): -2255.131176547
Atomization free energy at 298.15 K (kcal/mol): -2071.071491685