Molecule SMILES: CC(CO)OCC#N
Rotational constants A, B, C (GHz): 3.85581, 1.09085, 1.03598
Dipole moment mu (Debye): 2.4695
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1176.4227
Zero-point vibrational energy (Hartree): 0.140359
Internal energy at 0 K (Hartree): -400.99653
Internal energy at 298.15 K (Hartree): -400.987328
Enthalpy at 298.15 K (Hartree): -400.986384
Free energy at 298.15 K (Hartree): -401.031581
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1598.3871597461
Atomization energy at 298.15 K (kcal/mol): -1607.721356121
Atomization enthalpy at 298.15 K (kcal/mol): -1617.204899638
Atomization free energy at 298.15 K (kcal/mol): -1486.375548228