Molecule SMILES: CC(=O)C1(CC1O)C#N
Rotational constants A, B, C (GHz): 2.08574, 1.65826, 1.08717
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1110.5998
Zero-point vibrational energy (Hartree): 0.121973
Internal energy at 0 K (Hartree): -437.909017
Internal energy at 298.15 K (Hartree): -437.900044
Enthalpy at 298.15 K (Hartree): -437.8991
Free energy at 298.15 K (Hartree): -437.942721
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1639.9665335951
Atomization energy at 298.15 K (kcal/mol): -1648.556504296
Atomization enthalpy at 298.15 K (kcal/mol): -1657.446424299
Atomization free energy at 298.15 K (kcal/mol): -1531.3535108211