Molecule SMILES: C(C=O)Nc1nnon1
Rotational constants A, B, C (GHz): 4.72688, 0.91838, 0.80298
Dipole moment mu (Debye): 3.7124
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1310.9112
Zero-point vibrational energy (Hartree): 0.087519
Internal energy at 0 K (Hartree): -486.003857
Internal energy at 298.15 K (Hartree): -485.99571
Enthalpy at 298.15 K (Hartree): -485.994766
Free energy at 298.15 K (Hartree): -486.038472
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1253.666973123
Atomization energy at 298.15 K (kcal/mol): -1260.107725499
Atomization enthalpy at 298.15 K (kcal/mol): -1267.218657487
Atomization free energy at 298.15 K (kcal/mol): -1164.757732949