Molecule SMILES: CCOC(C)C(O)C#N
Rotational constants A, B, C (GHz): 1.93382, 1.16154, 0.89003
Dipole moment mu (Debye): 4.3558
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1415.8719
Zero-point vibrational energy (Hartree): 0.168097
Internal energy at 0 K (Hartree): -440.292955
Internal energy at 298.15 K (Hartree): -440.282222
Enthalpy at 298.15 K (Hartree): -440.281278
Free energy at 298.15 K (Hartree): -440.329686
Heat capacity at 298.15 K (cal/mol K): 37.543
Atomization energy at 0 K (kcal/mol): -1880.2058442091
Atomization energy at 298.15 K (kcal/mol): -1891.2456100461
Atomization enthalpy at 298.15 K (kcal/mol): -1902.507514069
Atomization free energy at 298.15 K (kcal/mol): -1746.750367634