Molecule SMILES: C(CO)COCC#N
Rotational constants A, B, C (GHz): 10.89637, 0.59418, 0.57151
Dipole moment mu (Debye): 5.7499
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1828.6759
Zero-point vibrational energy (Hartree): 0.140089
Internal energy at 0 K (Hartree): -400.98767
Internal energy at 298.15 K (Hartree): -400.978092
Enthalpy at 298.15 K (Hartree): -400.977148
Free energy at 298.15 K (Hartree): -401.023408
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1592.827430006
Atomization energy at 298.15 K (kcal/mol): -1601.9256829971
Atomization enthalpy at 298.15 K (kcal/mol): -1611.409226514
Atomization free energy at 298.15 K (kcal/mol): -1481.2469171711