Molecule SMILES: CN(CC#N)C1COC1
Rotational constants A, B, C (GHz): 4.85065, 0.7916, 0.7709
Dipole moment mu (Debye): 2.5291
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1486.3664
Zero-point vibrational energy (Hartree): 0.158683
Internal energy at 0 K (Hartree): -419.169876
Internal energy at 298.15 K (Hartree): -419.160455
Enthalpy at 298.15 K (Hartree): -419.15951
Free energy at 298.15 K (Hartree): -419.205476
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1791.044345417
Atomization energy at 298.15 K (kcal/mol): -1802.018850318
Atomization enthalpy at 298.15 K (kcal/mol): -1812.687130827
Atomization free energy at 298.15 K (kcal/mol): -1663.512553802