Molecule SMILES: CC12CC1C(N2)C#N
Rotational constants A, B, C (GHz): 4.37708, 1.45957, 1.3229
Dipole moment mu (Debye): 4.841
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 960.2237
Zero-point vibrational energy (Hartree): 0.130932
Internal energy at 0 K (Hartree): -342.756613
Internal energy at 298.15 K (Hartree): -342.749182
Enthalpy at 298.15 K (Hartree): -342.748238
Free energy at 298.15 K (Hartree): -342.788212
Heat capacity at 298.15 K (cal/mol K): 28.08
Atomization energy at 0 K (kcal/mol): -1572.5846171751
Atomization energy at 298.15 K (kcal/mol): -1582.1422067541
Atomization enthalpy at 298.15 K (kcal/mol): -1591.032754266
Atomization free energy at 298.15 K (kcal/mol): -1465.2962659001