Molecule SMILES: CC(=O)C1(CC#N)CO1
Rotational constants A, B, C (GHz): 3.37113, 1.1247, 0.91603
Dipole moment mu (Debye): 3.4315
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1240.2746
Zero-point vibrational energy (Hartree): 0.121184
Internal energy at 0 K (Hartree): -437.897491
Internal energy at 298.15 K (Hartree): -437.888102
Enthalpy at 298.15 K (Hartree): -437.887158
Free energy at 298.15 K (Hartree): -437.932899
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1632.7338648611
Atomization energy at 298.15 K (kcal/mol): -1641.062791818
Atomization enthalpy at 298.15 K (kcal/mol): -1649.952711821
Atomization free energy at 298.15 K (kcal/mol): -1525.1901174231