Molecule SMILES: CC1CC=CCC(C)=C1
Rotational constants A, B, C (GHz): 2.21019, 1.44325, 1.04221
Dipole moment mu (Debye): 0.2693
Isotropic polarizability alpha (Bohr^3): 93.97
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1283.4854
Zero-point vibrational energy (Hartree): 0.206413
Internal energy at 0 K (Hartree): -351.173678
Internal energy at 298.15 K (Hartree): -351.16422
Enthalpy at 298.15 K (Hartree): -351.163276
Free energy at 298.15 K (Hartree): -351.208196
Heat capacity at 298.15 K (cal/mol K): 36.21
Atomization energy at 0 K (kcal/mol): -2226.971710172
Atomization energy at 298.15 K (kcal/mol): -2241.4790907431
Atomization enthalpy at 298.15 K (kcal/mol): -2254.519982781
Atomization free energy at 298.15 K (kcal/mol): -2072.891267785