Molecule SMILES: C(C(=O)NC=N)O
Rotational constants A, B, C (GHz): 8.1931, 1.44003, 1.23426
Dipole moment mu (Debye): 6.3213
Isotropic polarizability alpha (Bohr^3): 54.16
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 904.6652
Zero-point vibrational energy (Hartree): 0.100495
Internal energy at 0 K (Hartree): -377.78067
Internal energy at 298.15 K (Hartree): -377.772672
Enthalpy at 298.15 K (Hartree): -377.771728
Free energy at 298.15 K (Hartree): -377.814079
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1218.519566524
Atomization energy at 298.15 K (kcal/mol): -1225.053817741
Atomization enthalpy at 298.15 K (kcal/mol): -1232.166004747
Atomization free energy at 298.15 K (kcal/mol): -1134.353039372