Molecule SMILES: c1c[nH]nc1OCC#N
Rotational constants A, B, C (GHz): 7.47828, 0.80112, 0.72687
Dipole moment mu (Debye): 5.9757
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1435.4801
Zero-point vibrational energy (Hartree): 0.10245
Internal energy at 0 K (Hartree): -432.884392
Internal energy at 298.15 K (Hartree): -432.876537
Enthalpy at 298.15 K (Hartree): -432.875593
Free energy at 298.15 K (Hartree): -432.917837
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1463.981634545
Atomization energy at 298.15 K (kcal/mol): -1471.495427311
Atomization enthalpy at 298.15 K (kcal/mol): -1479.199355304
Atomization free energy at 298.15 K (kcal/mol): -1368.216858546