Molecule SMILES: c1cn(nn1)CCC#N
Rotational constants A, B, C (GHz): 6.90275, 0.76362, 0.72199
Dipole moment mu (Debye): 3.7098
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1474.9116
Zero-point vibrational energy (Hartree): 0.114372
Internal energy at 0 K (Hartree): -412.999457
Internal energy at 298.15 K (Hartree): -412.991473
Enthalpy at 298.15 K (Hartree): -412.990529
Free energy at 298.15 K (Hartree): -413.033851
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1523.915019135
Atomization energy at 298.15 K (kcal/mol): -1532.236415984
Atomization enthalpy at 298.15 K (kcal/mol): -1540.533339982
Atomization free energy at 298.15 K (kcal/mol): -1422.008185044