Molecule SMILES: CC(=O)C1OC1(C)C#N
Rotational constants A, B, C (GHz): 3.14899, 1.06585, 0.95215
Dipole moment mu (Debye): 3.2456
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1261.9793
Zero-point vibrational energy (Hartree): 0.120516
Internal energy at 0 K (Hartree): -437.895586
Internal energy at 298.15 K (Hartree): -437.886069
Enthalpy at 298.15 K (Hartree): -437.885125
Free energy at 298.15 K (Hartree): -437.930349
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1631.5384602161
Atomization energy at 298.15 K (kcal/mol): -1639.787066021
Atomization enthalpy at 298.15 K (kcal/mol): -1648.676986024
Atomization free energy at 298.15 K (kcal/mol): -1523.589969473