Molecule SMILES: CNC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 2.5294, 1.53122, 1.14411
Dipole moment mu (Debye): 2.8158
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1089.3502
Zero-point vibrational energy (Hartree): 0.135885
Internal energy at 0 K (Hartree): -417.955851
Internal energy at 298.15 K (Hartree): -417.947384
Enthalpy at 298.15 K (Hartree): -417.946439
Free energy at 298.15 K (Hartree): -417.989107
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1657.084351606
Atomization energy at 298.15 K (kcal/mol): -1666.880394605
Atomization enthalpy at 298.15 K (kcal/mol): -1676.362683104
Atomization free energy at 298.15 K (kcal/mol): -1541.452640667