Molecule SMILES: CNC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 2.32422, 1.38187, 1.1525
Dipole moment mu (Debye): 3.4547
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1160.9478
Zero-point vibrational energy (Hartree): 0.160441
Internal energy at 0 K (Hartree): -419.208943
Internal energy at 298.15 K (Hartree): -419.199935
Enthalpy at 298.15 K (Hartree): -419.198991
Free energy at 298.15 K (Hartree): -419.243503
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1815.55923952
Atomization energy at 298.15 K (kcal/mol): -1826.792905638
Atomization enthalpy at 298.15 K (kcal/mol): -1837.461813656
Atomization free energy at 298.15 K (kcal/mol): -1687.374838545