Molecule SMILES: CC1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.19819, 2.45973, 2.43226
Dipole moment mu (Debye): 0.2731
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 659.7376
Zero-point vibrational energy (Hartree): 0.150186
Internal energy at 0 K (Hartree): -272.54938
Internal energy at 298.15 K (Hartree): -272.543448
Enthalpy at 298.15 K (Hartree): -272.542503
Free energy at 298.15 K (Hartree): -272.578603
Heat capacity at 298.15 K (cal/mol K): 24.375
Atomization energy at 0 K (kcal/mol): -1643.600438214
Atomization energy at 298.15 K (kcal/mol): -1654.9878440371
Atomization enthalpy at 298.15 K (kcal/mol): -1664.471387554
Atomization free energy at 298.15 K (kcal/mol): -1531.193496026