Molecule SMILES: CNC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.12101, 1.46346, 1.01889
Dipole moment mu (Debye): 4.27
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1221.5578
Zero-point vibrational energy (Hartree): 0.160179
Internal energy at 0 K (Hartree): -419.208715
Internal energy at 298.15 K (Hartree): -419.1995
Enthalpy at 298.15 K (Hartree): -419.198556
Free energy at 298.15 K (Hartree): -419.243484
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1815.416167468
Atomization energy at 298.15 K (kcal/mol): -1826.519939223
Atomization enthalpy at 298.15 K (kcal/mol): -1837.188847241
Atomization free energy at 298.15 K (kcal/mol): -1687.362915874