Molecule SMILES: CC1(CC#N)OC1C=O
Rotational constants A, B, C (GHz): 4.74877, 0.82023, 0.78961
Dipole moment mu (Debye): 2.0583
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1413.8235
Zero-point vibrational energy (Hartree): 0.120995
Internal energy at 0 K (Hartree): -437.888881
Internal energy at 298.15 K (Hartree): -437.879563
Enthalpy at 298.15 K (Hartree): -437.878619
Free energy at 298.15 K (Hartree): -437.923731
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1627.3310123711
Atomization energy at 298.15 K (kcal/mol): -1635.7044924671
Atomization enthalpy at 298.15 K (kcal/mol): -1644.5944124701
Atomization free energy at 298.15 K (kcal/mol): -1519.437114911