Molecule SMILES: CN=C1NC(CO1)C=O
Rotational constants A, B, C (GHz): 3.13446, 1.15875, 0.99714
Dipole moment mu (Debye): 4.0354
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1230.1318
Zero-point vibrational energy (Hartree): 0.135529
Internal energy at 0 K (Hartree): -455.163407
Internal energy at 298.15 K (Hartree): -455.154449
Enthalpy at 298.15 K (Hartree): -455.153505
Free energy at 298.15 K (Hartree): -455.198272
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1650.651756847
Atomization energy at 298.15 K (kcal/mol): -1660.139065418
Atomization enthalpy at 298.15 K (kcal/mol): -1669.621981426
Atomization free energy at 298.15 K (kcal/mol): -1535.773684217