Molecule SMILES: CC(C)COC(=O)C#N
Rotational constants A, B, C (GHz): 3.70439, 0.76505, 0.66935
Dipole moment mu (Debye): 4.5269
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.3145
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1666.2216
Zero-point vibrational energy (Hartree): 0.145072
Internal energy at 0 K (Hartree): -439.127909
Internal energy at 298.15 K (Hartree): -439.117769
Enthalpy at 298.15 K (Hartree): -439.116825
Free energy at 298.15 K (Hartree): -439.164336
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -1776.9806137091
Atomization energy at 298.15 K (kcal/mol): -1786.615386895
Atomization enthalpy at 298.15 K (kcal/mol): -1796.6912989081
Atomization free energy at 298.15 K (kcal/mol): -1656.70533617