Molecule SMILES: CCC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 2.71597, 1.18193, 0.94377
Dipole moment mu (Debye): 2.9305
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1289.6651
Zero-point vibrational energy (Hartree): 0.160248
Internal energy at 0 K (Hartree): -382.015876
Internal energy at 298.15 K (Hartree): -382.007456
Enthalpy at 298.15 K (Hartree): -382.006512
Free energy at 298.15 K (Hartree): -382.049304
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1831.08381218
Atomization energy at 298.15 K (kcal/mol): -1842.6870810991
Atomization enthalpy at 298.15 K (kcal/mol): -1853.355989117
Atomization free energy at 298.15 K (kcal/mol): -1702.445094689