Molecule SMILES: CC1C2C=CC(C)C12
Rotational constants A, B, C (GHz): 2.75557, 2.16612, 1.71928
Dipole moment mu (Debye): 0.195
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 889.3216
Zero-point vibrational energy (Hartree): 0.178216
Internal energy at 0 K (Hartree): -311.870174
Internal energy at 298.15 K (Hartree): -311.862505
Enthalpy at 298.15 K (Hartree): -311.861561
Free energy at 298.15 K (Hartree): -311.901487
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1940.7108894981
Atomization energy at 298.15 K (kcal/mol): -1953.6745979291
Atomization enthalpy at 298.15 K (kcal/mol): -1964.937129461
Atomization free energy at 298.15 K (kcal/mol): -1807.117360943