Molecule SMILES: NC1C(CC#N)OC1=N
Rotational constants A, B, C (GHz): 3.21719, 1.05293, 0.86927
Dipole moment mu (Debye): 4.624
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1293.8077
Zero-point vibrational energy (Hartree): 0.124505
Internal energy at 0 K (Hartree): -434.070802
Internal energy at 298.15 K (Hartree): -434.061803
Enthalpy at 298.15 K (Hartree): -434.060859
Free energy at 298.15 K (Hartree): -434.105714
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1580.612967321
Atomization energy at 298.15 K (kcal/mol): -1589.185995279
Atomization enthalpy at 298.15 K (kcal/mol): -1598.075915282
Atomization free energy at 298.15 K (kcal/mol): -1472.397785253