Molecule SMILES: NC1(CO)CNC1C#N
Rotational constants A, B, C (GHz): 2.72555, 1.19474, 1.01264
Dipole moment mu (Debye): 5.7495
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1209.3793
Zero-point vibrational energy (Hartree): 0.147688
Internal energy at 0 K (Hartree): -435.234452
Internal energy at 298.15 K (Hartree): -435.224988
Enthalpy at 298.15 K (Hartree): -435.224044
Free energy at 298.15 K (Hartree): -435.26876
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1682.962195257
Atomization energy at 298.15 K (kcal/mol): -1693.020537018
Atomization enthalpy at 298.15 K (kcal/mol): -1703.096449031
Atomization free energy at 298.15 K (kcal/mol): -1560.997035981