Molecule SMILES: CCOC(CCO)C#N
Rotational constants A, B, C (GHz): 1.82818, 0.9681, 0.66352
Dipole moment mu (Debye): 3.0275
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1691.1055
Zero-point vibrational energy (Hartree): 0.168337
Internal energy at 0 K (Hartree): -440.286022
Internal energy at 298.15 K (Hartree): -440.27514
Enthalpy at 298.15 K (Hartree): -440.274195
Free energy at 298.15 K (Hartree): -440.323209
Heat capacity at 298.15 K (cal/mol K): 37.26
Atomization energy at 0 K (kcal/mol): -1875.8553243121
Atomization energy at 298.15 K (kcal/mol): -1886.8015913081
Atomization enthalpy at 298.15 K (kcal/mol): -1898.062867822
Atomization free energy at 298.15 K (kcal/mol): -1742.6859918411