Molecule SMILES: CNC1(C)COC1C#N
Rotational constants A, B, C (GHz): 2.2194, 1.42262, 1.09459
Dipole moment mu (Debye): 4.2018
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1185.4493
Zero-point vibrational energy (Hartree): 0.15828
Internal energy at 0 K (Hartree): -419.185197
Internal energy at 298.15 K (Hartree): -419.175683
Enthalpy at 298.15 K (Hartree): -419.174739
Free energy at 298.15 K (Hartree): -419.219622
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -1800.6584108061
Atomization energy at 298.15 K (kcal/mol): -1811.57455737
Atomization enthalpy at 298.15 K (kcal/mol): -1822.243465388
Atomization free energy at 298.15 K (kcal/mol): -1672.389296116