Molecule SMILES: CCCC1=CCC2CC12
Rotational constants A, B, C (GHz): 3.84126, 0.86847, 0.7845
Dipole moment mu (Debye): 0.269
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1583.3261
Zero-point vibrational energy (Hartree): 0.206797
Internal energy at 0 K (Hartree): -351.165878
Internal energy at 298.15 K (Hartree): -351.156795
Enthalpy at 298.15 K (Hartree): -351.155851
Free energy at 298.15 K (Hartree): -351.200221
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -2222.0771399721
Atomization energy at 298.15 K (kcal/mol): -2236.8198364181
Atomization enthalpy at 298.15 K (kcal/mol): -2249.860728456
Atomization free energy at 298.15 K (kcal/mol): -2067.8868835101