Molecule SMILES: c1cn[nH]c1CNC=O
Rotational constants A, B, C (GHz): 3.77153, 1.15263, 0.94273
Dipole moment mu (Debye): 4.9893
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1200.9322
Zero-point vibrational energy (Hartree): 0.127361
Internal energy at 0 K (Hartree): -434.114925
Internal energy at 298.15 K (Hartree): -434.107016
Enthalpy at 298.15 K (Hartree): -434.106072
Free energy at 298.15 K (Hartree): -434.147991
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1608.3005469281
Atomization energy at 298.15 K (kcal/mol): -1617.5575596961
Atomization enthalpy at 298.15 K (kcal/mol): -1626.447479699
Atomization free energy at 298.15 K (kcal/mol): -1498.926983246