Molecule SMILES: O=C1OCCOC1C#N
Rotational constants A, B, C (GHz): 2.32025, 1.72705, 1.17698
Dipole moment mu (Debye): 5.1267
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1015.4021
Zero-point vibrational energy (Hartree): 0.101607
Internal energy at 0 K (Hartree): -473.849431
Internal energy at 298.15 K (Hartree): -473.841727
Enthalpy at 298.15 K (Hartree): -473.840783
Free energy at 298.15 K (Hartree): -473.88233
Heat capacity at 298.15 K (cal/mol K): 27.556
Atomization energy at 0 K (kcal/mol): -1466.2425494721
Atomization energy at 298.15 K (kcal/mol): -1473.851096097
Atomization enthalpy at 298.15 K (kcal/mol): -1481.55502409
Atomization free energy at 298.15 K (kcal/mol): -1370.2393200531