Molecule SMILES: CC(C)(O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.67689, 1.21985, 1.05759
Dipole moment mu (Debye): 4.5428
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1196.3746
Zero-point vibrational energy (Hartree): 0.144314
Internal energy at 0 K (Hartree): -439.071333
Internal energy at 298.15 K (Hartree): -439.061577
Enthalpy at 298.15 K (Hartree): -439.060633
Free energy at 298.15 K (Hartree): -439.106129
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1741.4786645251
Atomization energy at 298.15 K (kcal/mol): -1751.354401167
Atomization enthalpy at 298.15 K (kcal/mol): -1761.43031318
Atomization free energy at 298.15 K (kcal/mol): -1620.179919807