Molecule SMILES: CCC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 2.75728, 1.6806, 1.27013
Dipole moment mu (Debye): 0.1589
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1074.4104
Zero-point vibrational energy (Hartree): 0.183641
Internal energy at 0 K (Hartree): -349.903749
Internal energy at 298.15 K (Hartree): -349.896052
Enthalpy at 298.15 K (Hartree): -349.895108
Free energy at 298.15 K (Hartree): -349.935718
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -2057.931453225
Atomization energy at 298.15 K (kcal/mol): -2071.7667716571
Atomization enthalpy at 298.15 K (kcal/mol): -2083.621671685
Atomization free energy at 298.15 K (kcal/mol): -1915.6224521691