Molecule SMILES: COCC1OC1(C)C#N
Rotational constants A, B, C (GHz): 4.05678, 0.77308, 0.71878
Dipole moment mu (Debye): 5.0167
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1599.7869
Zero-point vibrational energy (Hartree): 0.144313
Internal energy at 0 K (Hartree): -439.063009
Internal energy at 298.15 K (Hartree): -439.052934
Enthalpy at 298.15 K (Hartree): -439.05199
Free energy at 298.15 K (Hartree): -439.098844
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -1736.2552796091
Atomization energy at 298.15 K (kcal/mol): -1745.93084088
Atomization enthalpy at 298.15 K (kcal/mol): -1756.006752893
Atomization free energy at 298.15 K (kcal/mol): -1615.608516742