Molecule SMILES: O=CC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.61306, 1.89356, 1.23485
Dipole moment mu (Debye): 2.7906
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 934.5455
Zero-point vibrational energy (Hartree): 0.093363
Internal energy at 0 K (Hartree): -398.584971
Internal energy at 298.15 K (Hartree): -398.577006
Enthalpy at 298.15 K (Hartree): -398.576061
Free energy at 298.15 K (Hartree): -398.618884
Heat capacity at 298.15 K (cal/mol K): 26.559
Atomization energy at 0 K (kcal/mol): -1340.815423043
Atomization energy at 298.15 K (kcal/mol): -1347.371637075
Atomization enthalpy at 298.15 K (kcal/mol): -1354.482569063
Atomization free energy at 298.15 K (kcal/mol): -1254.831629827