Molecule SMILES: CC1C2CCC1C(C)=C2
Rotational constants A, B, C (GHz): 2.77726, 1.3972, 1.3432
Dipole moment mu (Debye): 0.2589
Isotropic polarizability alpha (Bohr^3): 90.15
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1140.1761
Zero-point vibrational energy (Hartree): 0.208099
Internal energy at 0 K (Hartree): -351.181132
Internal energy at 298.15 K (Hartree): -351.172764
Enthalpy at 298.15 K (Hartree): -351.17182
Free energy at 298.15 K (Hartree): -351.2134
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -2231.649162258
Atomization energy at 298.15 K (kcal/mol): -2246.8405276391
Atomization enthalpy at 298.15 K (kcal/mol): -2259.881419677
Atomization free energy at 298.15 K (kcal/mol): -2076.156824621