Molecule SMILES: CC(C)(C(=O)CC#N)O
Rotational constants A, B, C (GHz): 3.21755, 0.96008, 0.88565
Dipole moment mu (Debye): 6.5574
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1365.6514
Zero-point vibrational energy (Hartree): 0.143127
Internal energy at 0 K (Hartree): -439.121062
Internal energy at 298.15 K (Hartree): -439.110568
Enthalpy at 298.15 K (Hartree): -439.109624
Free energy at 298.15 K (Hartree): -439.157455
Heat capacity at 298.15 K (cal/mol K): 37.16
Atomization energy at 0 K (kcal/mol): -1772.6840595861
Atomization energy at 298.15 K (kcal/mol): -1782.096694586
Atomization enthalpy at 298.15 K (kcal/mol): -1792.172606599
Atomization free energy at 298.15 K (kcal/mol): -1652.387446741