Molecule SMILES: N=C(C=O)N1CC1C#N
Rotational constants A, B, C (GHz): 2.965, 1.25781, 1.02916
Dipole moment mu (Debye): 3.0187
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1125.5841
Zero-point vibrational energy (Hartree): 0.099942
Internal energy at 0 K (Hartree): -432.85033
Internal energy at 298.15 K (Hartree): -432.84192
Enthalpy at 298.15 K (Hartree): -432.840976
Free energy at 298.15 K (Hartree): -432.884073
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1442.607422987
Atomization energy at 298.15 K (kcal/mol): -1449.772948258
Atomization enthalpy at 298.15 K (kcal/mol): -1457.476876251
Atomization free energy at 298.15 K (kcal/mol): -1347.02964467