Molecule SMILES: c1c(nn[nH]1)CNC=O
Rotational constants A, B, C (GHz): 3.9233, 1.08344, 0.91344
Dipole moment mu (Debye): 1.3702
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1215.6189
Zero-point vibrational energy (Hartree): 0.114885
Internal energy at 0 K (Hartree): -450.149246
Internal energy at 298.15 K (Hartree): -450.141301
Enthalpy at 298.15 K (Hartree): -450.140357
Free energy at 298.15 K (Hartree): -450.182973
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1481.2331119731
Atomization energy at 298.15 K (kcal/mol): -1489.578354164
Atomization enthalpy at 298.15 K (kcal/mol): -1497.875278162
Atomization free energy at 298.15 K (kcal/mol): -1378.651705707