Molecule SMILES: c1cn[nH]c1NC=O
Rotational constants A, B, C (GHz): 6.06971, 1.43848, 1.16288
Dipole moment mu (Debye): 4.1651
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 940.3557
Zero-point vibrational energy (Hartree): 0.097937
Internal energy at 0 K (Hartree): -394.819343
Internal energy at 298.15 K (Hartree): -394.812466
Enthalpy at 298.15 K (Hartree): -394.811521
Free energy at 298.15 K (Hartree): -394.850957
Heat capacity at 298.15 K (cal/mol K): 24.717
Atomization energy at 0 K (kcal/mol): -1327.010852552
Atomization energy at 298.15 K (kcal/mol): -1334.249168867
Atomization enthalpy at 298.15 K (kcal/mol): -1341.360100855
Atomization free energy at 298.15 K (kcal/mol): -1239.224225979