Molecule SMILES: CC(CO)(CO)C#N
Rotational constants A, B, C (GHz): 2.67064, 1.62126, 1.3081
Dipole moment mu (Debye): 2.1519
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 994.1397
Zero-point vibrational energy (Hartree): 0.140337
Internal energy at 0 K (Hartree): -401.006425
Internal energy at 298.15 K (Hartree): -400.99705
Enthalpy at 298.15 K (Hartree): -400.996105
Free energy at 298.15 K (Hartree): -401.040163
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1604.596361301
Atomization energy at 298.15 K (kcal/mol): -1613.821998619
Atomization enthalpy at 298.15 K (kcal/mol): -1623.304914627
Atomization free energy at 298.15 K (kcal/mol): -1491.760830466