Molecule SMILES: CNC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.24586, 1.55175, 1.09919
Dipole moment mu (Debye): 5.1295
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1131.2942
Zero-point vibrational energy (Hartree): 0.135807
Internal energy at 0 K (Hartree): -417.963401
Internal energy at 298.15 K (Hartree): -417.954872
Enthalpy at 298.15 K (Hartree): -417.953927
Free energy at 298.15 K (Hartree): -417.997077
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1661.822044556
Atomization energy at 298.15 K (kcal/mol): -1671.579181997
Atomization enthalpy at 298.15 K (kcal/mol): -1681.061470496
Atomization free energy at 298.15 K (kcal/mol): -1546.453887397