Molecule SMILES: NCC1(OC1C#N)C#N
Rotational constants A, B, C (GHz): 2.55325, 1.23243, 0.96521
Dipole moment mu (Debye): 2.0094
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1189.6362
Zero-point vibrational energy (Hartree): 0.099967
Internal energy at 0 K (Hartree): -432.846978
Internal energy at 298.15 K (Hartree): -432.838051
Enthalpy at 298.15 K (Hartree): -432.837107
Free energy at 298.15 K (Hartree): -432.881046
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1440.504012819
Atomization energy at 298.15 K (kcal/mol): -1447.345115937
Atomization enthalpy at 298.15 K (kcal/mol): -1455.04904393
Atomization free energy at 298.15 K (kcal/mol): -1345.130174927