Molecule SMILES: NC1(C#N)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.37728, 1.57575, 1.35438
Dipole moment mu (Debye): 3.2288
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 936.1185
Zero-point vibrational energy (Hartree): 0.113355
Internal energy at 0 K (Hartree): -416.739156
Internal energy at 298.15 K (Hartree): -416.732014
Enthalpy at 298.15 K (Hartree): -416.73107
Free energy at 298.15 K (Hartree): -416.770495
Heat capacity at 298.15 K (cal/mol K): 28.272
Atomization energy at 0 K (kcal/mol): -1521.448908765
Atomization energy at 298.15 K (kcal/mol): -1530.299295701
Atomization enthalpy at 298.15 K (kcal/mol): -1538.596219699
Atomization free energy at 298.15 K (kcal/mol): -1417.985224845