Molecule SMILES: CC1C2C=CC(C)(C)C12
Rotational constants A, B, C (GHz): 2.46169, 1.52536, 1.32157
Dipole moment mu (Debye): 0.1624
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1134.2035
Zero-point vibrational energy (Hartree): 0.20574
Internal energy at 0 K (Hartree): -351.160866
Internal energy at 298.15 K (Hartree): -351.151784
Enthalpy at 298.15 K (Hartree): -351.15084
Free energy at 298.15 K (Hartree): -351.193622
Heat capacity at 298.15 K (cal/mol K): 36.555
Atomization energy at 0 K (kcal/mol): -2218.932064864
Atomization energy at 298.15 K (kcal/mol): -2233.6753888191
Atomization enthalpy at 298.15 K (kcal/mol): -2246.716280857
Atomization free energy at 298.15 K (kcal/mol): -2063.7459516191