Molecule SMILES: OC12CN(C1)CCOC2
Rotational constants A, B, C (GHz): 2.67256, 1.7099, 1.29548
Dipole moment mu (Debye): 1.1252
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1024.1183
Zero-point vibrational energy (Hartree): 0.172857
Internal energy at 0 K (Hartree): -440.246355
Internal energy at 298.15 K (Hartree): -440.238675
Enthalpy at 298.15 K (Hartree): -440.237731
Free energy at 298.15 K (Hartree): -440.277826
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1850.963924809
Atomization energy at 298.15 K (kcal/mol): -1863.9194756231
Atomization enthalpy at 298.15 K (kcal/mol): -1875.181379646
Atomization free energy at 298.15 K (kcal/mol): -1714.2077508941