Molecule SMILES: COCC(C)(O)CC#N
Rotational constants A, B, C (GHz): 4.34407, 0.78533, 0.77465
Dipole moment mu (Debye): 6.0404
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1539.8976
Zero-point vibrational energy (Hartree): 0.167764
Internal energy at 0 K (Hartree): -440.293456
Internal energy at 298.15 K (Hartree): -440.282776
Enthalpy at 298.15 K (Hartree): -440.281832
Free energy at 298.15 K (Hartree): -440.329432
Heat capacity at 298.15 K (cal/mol K): 37.904
Atomization energy at 0 K (kcal/mol): -1880.5202262181
Atomization energy at 298.15 K (kcal/mol): -1891.5932500321
Atomization enthalpy at 298.15 K (kcal/mol): -1902.855154055
Atomization free energy at 298.15 K (kcal/mol): -1746.5909803481