Molecule SMILES: CN(C)C1COC1C#N
Rotational constants A, B, C (GHz): 2.20135, 1.47482, 1.03039
Dipole moment mu (Debye): 4.6811
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1203.6389
Zero-point vibrational energy (Hartree): 0.158327
Internal energy at 0 K (Hartree): -419.174586
Internal energy at 298.15 K (Hartree): -419.165242
Enthalpy at 298.15 K (Hartree): -419.164297
Free energy at 298.15 K (Hartree): -419.2089
Heat capacity at 298.15 K (cal/mol K): 33.608
Atomization energy at 0 K (kcal/mol): -1793.999912807
Atomization energy at 298.15 K (kcal/mol): -1805.022735901
Atomization enthalpy at 298.15 K (kcal/mol): -1815.69101641
Atomization free energy at 298.15 K (kcal/mol): -1665.6611446181