Molecule SMILES: CC1(CC1)n2cnnc2
Rotational constants A, B, C (GHz): 3.61268, 1.18232, 1.17261
Dipole moment mu (Debye): 6.1683
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1134.1496
Zero-point vibrational energy (Hartree): 0.148914
Internal energy at 0 K (Hartree): -398.132036
Internal energy at 298.15 K (Hartree): -398.124023
Enthalpy at 298.15 K (Hartree): -398.123079
Free energy at 298.15 K (Hartree): -398.16504
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1755.3710862761
Atomization energy at 298.15 K (kcal/mol): -1766.3405711051
Atomization enthalpy at 298.15 K (kcal/mol): -1776.416483118
Atomization free energy at 298.15 K (kcal/mol): -1632.843678936