Molecule SMILES: CC1CC(C)=CCC=C1
Rotational constants A, B, C (GHz): 1.99713, 1.67228, 1.06953
Dipole moment mu (Debye): 0.2851
Isotropic polarizability alpha (Bohr^3): 93.05
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1242.0729
Zero-point vibrational energy (Hartree): 0.20642
Internal energy at 0 K (Hartree): -351.174665
Internal energy at 298.15 K (Hartree): -351.16528
Enthalpy at 298.15 K (Hartree): -351.164336
Free energy at 298.15 K (Hartree): -351.208779
Heat capacity at 298.15 K (cal/mol K): 36.2
Atomization energy at 0 K (kcal/mol): -2227.591061555
Atomization energy at 298.15 K (kcal/mol): -2242.1442502831
Atomization enthalpy at 298.15 K (kcal/mol): -2255.185142321
Atomization free energy at 298.15 K (kcal/mol): -2073.2571055321