Molecule SMILES: CN1C(COC1=N)C#N
Rotational constants A, B, C (GHz): 2.48879, 1.52551, 1.17602
Dipole moment mu (Debye): 3.6882
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1068.4197
Zero-point vibrational energy (Hartree): 0.12547
Internal energy at 0 K (Hartree): -434.093792
Internal energy at 298.15 K (Hartree): -434.085316
Enthalpy at 298.15 K (Hartree): -434.084372
Free energy at 298.15 K (Hartree): -434.127341
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1595.0393992311
Atomization energy at 298.15 K (kcal/mol): -1603.940614396
Atomization enthalpy at 298.15 K (kcal/mol): -1612.830534399
Atomization free energy at 298.15 K (kcal/mol): -1485.968922396