Molecule SMILES: CCCC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.30446, 0.86692, 0.84654
Dipole moment mu (Debye): 0.279
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1509.8117
Zero-point vibrational energy (Hartree): 0.207095
Internal energy at 0 K (Hartree): -351.12564
Internal energy at 298.15 K (Hartree): -351.117014
Enthalpy at 298.15 K (Hartree): -351.11607
Free energy at 298.15 K (Hartree): -351.159255
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -2196.82743283
Atomization energy at 298.15 K (kcal/mol): -2211.8569008891
Atomization enthalpy at 298.15 K (kcal/mol): -2224.897792927
Atomization free energy at 298.15 K (kcal/mol): -2042.180349816