Molecule SMILES: CC1C=CC2C3CC12C3
Rotational constants A, B, C (GHz): 2.75711, 1.76007, 1.351
Dipole moment mu (Debye): 0.3456
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1033.3247
Zero-point vibrational energy (Hartree): 0.184695
Internal energy at 0 K (Hartree): -349.893229
Internal energy at 298.15 K (Hartree): -349.885942
Enthalpy at 298.15 K (Hartree): -349.884998
Free energy at 298.15 K (Hartree): -349.924417
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -2051.3300585451
Atomization energy at 298.15 K (kcal/mol): -2065.4226556671
Atomization enthalpy at 298.15 K (kcal/mol): -2077.277555695
Atomization free energy at 298.15 K (kcal/mol): -1908.5309729601