Molecule SMILES: c1c(nc[nH]1)CNC=O
Rotational constants A, B, C (GHz): 5.65853, 0.8087, 0.73795
Dipole moment mu (Debye): 6.0516
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1466.0563
Zero-point vibrational energy (Hartree): 0.126759
Internal energy at 0 K (Hartree): -434.130485
Internal energy at 298.15 K (Hartree): -434.122257
Enthalpy at 298.15 K (Hartree): -434.121313
Free energy at 298.15 K (Hartree): -434.165695
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1618.0645869681
Atomization energy at 298.15 K (kcal/mol): -1627.121424365
Atomization enthalpy at 298.15 K (kcal/mol): -1636.011344368
Atomization free energy at 298.15 K (kcal/mol): -1510.0364025821