Molecule SMILES: CCC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.07287, 1.34577, 1.24928
Dipole moment mu (Debye): 0.2041
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1156.9919
Zero-point vibrational energy (Hartree): 0.208464
Internal energy at 0 K (Hartree): -351.175238
Internal energy at 298.15 K (Hartree): -351.167122
Enthalpy at 298.15 K (Hartree): -351.166178
Free energy at 298.15 K (Hartree): -351.207453
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -2227.950624212
Atomization energy at 298.15 K (kcal/mol): -2243.3001218611
Atomization enthalpy at 298.15 K (kcal/mol): -2256.341013899
Atomization free energy at 298.15 K (kcal/mol): -2072.425028598