Molecule SMILES: N=C1NC=CC(=O)O1
Rotational constants A, B, C (GHz): 3.86792, 2.09039, 1.35701
Dipole moment mu (Debye): 4.4761
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 819.4305
Zero-point vibrational energy (Hartree): 0.085886
Internal energy at 0 K (Hartree): -414.724166
Internal energy at 298.15 K (Hartree): -414.717813
Enthalpy at 298.15 K (Hartree): -414.716869
Free energy at 298.15 K (Hartree): -414.754907
Heat capacity at 298.15 K (cal/mol K): 23.737
Atomization energy at 0 K (kcal/mol): -1279.557366954
Atomization energy at 298.15 K (kcal/mol): -1286.235945241
Atomization enthalpy at 298.15 K (kcal/mol): -1292.754508733
Atomization free energy at 298.15 K (kcal/mol): -1197.960489157