Molecule SMILES: NCC1(COC=N1)C#N
Rotational constants A, B, C (GHz): 2.41015, 1.46468, 1.1828
Dipole moment mu (Debye): 3.4218
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1079.5246
Zero-point vibrational energy (Hartree): 0.125873
Internal energy at 0 K (Hartree): -434.080289
Internal energy at 298.15 K (Hartree): -434.071869
Enthalpy at 298.15 K (Hartree): -434.070925
Free energy at 298.15 K (Hartree): -434.113815
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1586.566145204
Atomization energy at 298.15 K (kcal/mol): -1595.502500873
Atomization enthalpy at 298.15 K (kcal/mol): -1604.392420876
Atomization free energy at 298.15 K (kcal/mol): -1477.481235662