Molecule SMILES: O=C1C2CC(C#N)C1O2
Rotational constants A, B, C (GHz): 2.78545, 1.5279, 1.25016
Dipole moment mu (Debye): 4.0169
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 987.3468
Zero-point vibrational energy (Hartree): 0.101758
Internal energy at 0 K (Hartree): -436.680334
Internal energy at 298.15 K (Hartree): -436.67325
Enthalpy at 298.15 K (Hartree): -436.672306
Free energy at 298.15 K (Hartree): -436.712251
Heat capacity at 298.15 K (cal/mol K): 26.584
Atomization energy at 0 K (kcal/mol): -1496.8085128621
Atomization energy at 298.15 K (kcal/mol): -1504.8067425761
Atomization enthalpy at 298.15 K (kcal/mol): -1512.510670569
Atomization free energy at 298.15 K (kcal/mol): -1400.445093277