Molecule SMILES: CNC(=O)OC=N
Rotational constants A, B, C (GHz): 9.32708, 1.38782, 1.21736
Dipole moment mu (Debye): 2.2159
Isotropic polarizability alpha (Bohr^3): 54.6
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 932.7949
Zero-point vibrational energy (Hartree): 0.101303
Internal energy at 0 K (Hartree): -377.815601
Internal energy at 298.15 K (Hartree): -377.807799
Enthalpy at 298.15 K (Hartree): -377.806855
Free energy at 298.15 K (Hartree): -377.848312
Heat capacity at 298.15 K (cal/mol K): 25.52
Atomization energy at 0 K (kcal/mol): -1240.439083403
Atomization energy at 298.15 K (kcal/mol): -1247.096326384
Atomization enthalpy at 298.15 K (kcal/mol): -1254.20851339
Atomization free energy at 298.15 K (kcal/mol): -1155.834554969