Molecule SMILES: CC1(CC#N)COC1=O
Rotational constants A, B, C (GHz): 2.69625, 1.27266, 1.10996
Dipole moment mu (Debye): 5.8584
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1127.2674
Zero-point vibrational energy (Hartree): 0.123452
Internal energy at 0 K (Hartree): -437.925866
Internal energy at 298.15 K (Hartree): -437.917117
Enthalpy at 298.15 K (Hartree): -437.916173
Free energy at 298.15 K (Hartree): -437.959772
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1650.539432736
Atomization energy at 298.15 K (kcal/mol): -1659.2699654531
Atomization enthalpy at 298.15 K (kcal/mol): -1668.1598854561
Atomization free energy at 298.15 K (kcal/mol): -1542.05316678