Molecule SMILES: COC(=N)NC=O
Rotational constants A, B, C (GHz): 4.77663, 2.05398, 1.44944
Dipole moment mu (Debye): 2.7669
Isotropic polarizability alpha (Bohr^3): 54.27
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 794.657
Zero-point vibrational energy (Hartree): 0.101327
Internal energy at 0 K (Hartree): -377.797879
Internal energy at 298.15 K (Hartree): -377.79033
Enthalpy at 298.15 K (Hartree): -377.789386
Free energy at 298.15 K (Hartree): -377.830464
Heat capacity at 298.15 K (cal/mol K): 25.276
Atomization energy at 0 K (kcal/mol): -1229.318368905
Atomization energy at 298.15 K (kcal/mol): -1236.134371663
Atomization enthalpy at 298.15 K (kcal/mol): -1243.246558669
Atomization free energy at 298.15 K (kcal/mol): -1144.6347743371