Molecule SMILES: CC1=Cn2c(cnn2)C1
Rotational constants A, B, C (GHz): 5.18952, 1.24784, 1.0186
Dipole moment mu (Debye): 5.6356
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1129.2957
Zero-point vibrational energy (Hartree): 0.12663
Internal energy at 0 K (Hartree): -396.942349
Internal energy at 298.15 K (Hartree): -396.935249
Enthalpy at 298.15 K (Hartree): -396.934305
Free energy at 298.15 K (Hartree): -396.973804
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1636.683406507
Atomization energy at 298.15 K (kcal/mol): -1646.448701565
Atomization enthalpy at 298.15 K (kcal/mol): -1655.338621568
Atomization free energy at 298.15 K (kcal/mol): -1526.554949498