Molecule SMILES: C1C(=O)NC(=N1)CO
Rotational constants A, B, C (GHz): 6.27615, 1.25984, 1.06308
Dipole moment mu (Debye): 4.179
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1034.7266
Zero-point vibrational energy (Hartree): 0.107236
Internal energy at 0 K (Hartree): -415.897206
Internal energy at 298.15 K (Hartree): -415.889538
Enthalpy at 298.15 K (Hartree): -415.888594
Free energy at 298.15 K (Hartree): -415.929859
Heat capacity at 298.15 K (cal/mol K): 27.035
Atomization energy at 0 K (kcal/mol): -1387.7989044
Atomization energy at 298.15 K (kcal/mol): -1395.42941384
Atomization enthalpy at 298.15 K (kcal/mol): -1403.133969342
Atomization free energy at 298.15 K (kcal/mol): -1294.030862039