Molecule SMILES: CC12NC1CC2C#N
Rotational constants A, B, C (GHz): 3.23802, 1.82378, 1.48626
Dipole moment mu (Debye): 5.5894
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 892.9311
Zero-point vibrational energy (Hartree): 0.131136
Internal energy at 0 K (Hartree): -342.760002
Internal energy at 298.15 K (Hartree): -342.752557
Enthalpy at 298.15 K (Hartree): -342.751613
Free energy at 298.15 K (Hartree): -342.791616
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1574.711245176
Atomization energy at 298.15 K (kcal/mol): -1584.2600496291
Atomization enthalpy at 298.15 K (kcal/mol): -1593.150597141
Atomization free energy at 298.15 K (kcal/mol): -1467.432306536