Molecule SMILES: N=C1NC(CC#N)=CO1
Rotational constants A, B, C (GHz): 3.91193, 1.01504, 0.85647
Dipole moment mu (Debye): 4.1438
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1273.3876
Zero-point vibrational energy (Hartree): 0.1017
Internal energy at 0 K (Hartree): -432.900555
Internal energy at 298.15 K (Hartree): -432.892536
Enthalpy at 298.15 K (Hartree): -432.891591
Free energy at 298.15 K (Hartree): -432.933973
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1474.124062512
Atomization energy at 298.15 K (kcal/mol): -1481.534943802
Atomization enthalpy at 298.15 K (kcal/mol): -1489.238244286
Atomization free energy at 298.15 K (kcal/mol): -1378.34234377