Molecule SMILES: CCC1NC1(CN)C#N
Rotational constants A, B, C (GHz): 2.47873, 1.05099, 0.84328
Dipole moment mu (Debye): 4.3177
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1444.1758
Zero-point vibrational energy (Hartree): 0.171006
Internal energy at 0 K (Hartree): -399.314111
Internal energy at 298.15 K (Hartree): -399.303975
Enthalpy at 298.15 K (Hartree): -399.303031
Free energy at 298.15 K (Hartree): -399.349603
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -1869.2821675371
Atomization energy at 298.15 K (kcal/mol): -1880.696556247
Atomization enthalpy at 298.15 K (kcal/mol): -1891.95846027
Atomization free energy at 298.15 K (kcal/mol): -1734.945040817