Molecule SMILES: C1C(=O)CC1(C#N)O
Rotational constants A, B, C (GHz): 4.2778, 1.41007, 1.289
Dipole moment mu (Debye): 1.7849
Isotropic polarizability alpha (Bohr^3): 59.29
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 925.912
Zero-point vibrational energy (Hartree): 0.093144
Internal energy at 0 K (Hartree): -398.61072
Internal energy at 298.15 K (Hartree): -398.603111
Enthalpy at 298.15 K (Hartree): -398.602167
Free energy at 298.15 K (Hartree): -398.643227
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1356.9731522841
Atomization energy at 298.15 K (kcal/mol): -1363.75275952
Atomization enthalpy at 298.15 K (kcal/mol): -1370.864319017
Atomization free energy at 298.15 K (kcal/mol): -1270.1070814141