Molecule SMILES: CC(C#N)C1OC1CO
Rotational constants A, B, C (GHz): 2.60874, 0.98463, 0.79328
Dipole moment mu (Debye): 1.8171
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1444.0468
Zero-point vibrational energy (Hartree): 0.145352
Internal energy at 0 K (Hartree): -439.070236
Internal energy at 298.15 K (Hartree): -439.060292
Enthalpy at 298.15 K (Hartree): -439.059347
Free energy at 298.15 K (Hartree): -439.106189
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1740.7902871521
Atomization energy at 298.15 K (kcal/mol): -1750.548052102
Atomization enthalpy at 298.15 K (kcal/mol): -1760.623336606
Atomization free energy at 298.15 K (kcal/mol): -1620.217570347