Molecule SMILES: CC1C2CC2C(C)=C1C
Rotational constants A, B, C (GHz): 2.05309, 1.77712, 1.077
Dipole moment mu (Debye): 0.1638
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1223.6515
Zero-point vibrational energy (Hartree): 0.205354
Internal energy at 0 K (Hartree): -351.173232
Internal energy at 298.15 K (Hartree): -351.163731
Enthalpy at 298.15 K (Hartree): -351.162787
Free energy at 298.15 K (Hartree): -351.206844
Heat capacity at 298.15 K (cal/mol K): 36.807
Atomization energy at 0 K (kcal/mol): -2226.691841158
Atomization energy at 298.15 K (kcal/mol): -2241.1722388421
Atomization enthalpy at 298.15 K (kcal/mol): -2254.21313088
Atomization free energy at 298.15 K (kcal/mol): -2072.042875617