Molecule SMILES: C1C(CO1)(C#N)O
Rotational constants A, B, C (GHz): 4.41776, 2.2858, 1.93691
Dipole moment mu (Debye): 2.2852
Isotropic polarizability alpha (Bohr^3): 50.59
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 668.6074
Zero-point vibrational energy (Hartree): 0.089259
Internal energy at 0 K (Hartree): -360.48972
Internal energy at 298.15 K (Hartree): -360.482931
Enthalpy at 298.15 K (Hartree): -360.481987
Free energy at 298.15 K (Hartree): -360.520873
Heat capacity at 298.15 K (cal/mol K): 23.553
Atomization energy at 0 K (kcal/mol): -1184.892614232
Atomization energy at 298.15 K (kcal/mol): -1191.297598595
Atomization enthalpy at 298.15 K (kcal/mol): -1197.816789596
Atomization free energy at 298.15 K (kcal/mol): -1106.304014581