Molecule SMILES: NC1C(COC1=N)C#N
Rotational constants A, B, C (GHz): 2.43749, 1.3411, 1.2117
Dipole moment mu (Debye): 4.3201
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1094.3814
Zero-point vibrational energy (Hartree): 0.126249
Internal energy at 0 K (Hartree): -434.086944
Internal energy at 298.15 K (Hartree): -434.078564
Enthalpy at 298.15 K (Hartree): -434.07762
Free energy at 298.15 K (Hartree): -434.120471
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1590.7422175991
Atomization energy at 298.15 K (kcal/mol): -1599.703673628
Atomization enthalpy at 298.15 K (kcal/mol): -1608.5935936311
Atomization free energy at 298.15 K (kcal/mol): -1481.657935566