Molecule SMILES: C1C(=O)NC=N1
Rotational constants A, B, C (GHz): 8.65423, 3.76058, 2.66467
Dipole moment mu (Debye): 2.525
Isotropic polarizability alpha (Bohr^3): 43.5
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 452.4227
Zero-point vibrational energy (Hartree): 0.075083
Internal energy at 0 K (Hartree): -301.395982
Internal energy at 298.15 K (Hartree): -301.391168
Enthalpy at 298.15 K (Hartree): -301.390224
Free energy at 298.15 K (Hartree): -301.424079
Heat capacity at 298.15 K (cal/mol K): 17.274
Atomization energy at 0 K (kcal/mol): -1017.990907957
Atomization energy at 298.15 K (kcal/mol): -1023.857489598
Atomization enthalpy at 298.15 K (kcal/mol): -1029.191316098
Atomization free energy at 298.15 K (kcal/mol): -953.245156846