Molecule SMILES: CC12CC1NC2C#N
Rotational constants A, B, C (GHz): 3.23161, 1.81147, 1.48649
Dipole moment mu (Debye): 5.0237
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 893.9715
Zero-point vibrational energy (Hartree): 0.130941
Internal energy at 0 K (Hartree): -342.750581
Internal energy at 298.15 K (Hartree): -342.743086
Enthalpy at 298.15 K (Hartree): -342.742142
Free energy at 298.15 K (Hartree): -342.782245
Heat capacity at 298.15 K (cal/mol K): 28.151
Atomization energy at 0 K (kcal/mol): -1568.799482887
Atomization energy at 298.15 K (kcal/mol): -1578.3169118901
Atomization enthalpy at 298.15 K (kcal/mol): -1587.207459402
Atomization free energy at 298.15 K (kcal/mol): -1461.551919697