Molecule SMILES: N=C1OCC1C#N
Rotational constants A, B, C (GHz): 4.81945, 2.29446, 1.6936
Dipole moment mu (Debye): 4.1088
Isotropic polarizability alpha (Bohr^3): 52.44
HOMO energy (Hartree): -0.2913
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 688.7236
Zero-point vibrational energy (Hartree): 0.079309
Internal energy at 0 K (Hartree): -339.437849
Internal energy at 298.15 K (Hartree): -339.431769
Enthalpy at 298.15 K (Hartree): -339.430825
Free energy at 298.15 K (Hartree): -339.468119
Heat capacity at 298.15 K (cal/mol K): 21.266
Atomization energy at 0 K (kcal/mol): -1140.414776312
Atomization energy at 298.15 K (kcal/mol): -1146.376111812
Atomization enthalpy at 298.15 K (kcal/mol): -1152.302306808
Atomization free energy at 298.15 K (kcal/mol): -1067.905483853