Molecule SMILES: CC1(C#N)C(O)CC1=O
Rotational constants A, B, C (GHz): 1.92871, 1.62881, 1.19451
Dipole moment mu (Debye): 4.3372
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1088.092
Zero-point vibrational energy (Hartree): 0.121953
Internal energy at 0 K (Hartree): -437.903013
Internal energy at 298.15 K (Hartree): -437.893879
Enthalpy at 298.15 K (Hartree): -437.892935
Free energy at 298.15 K (Hartree): -437.936999
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1636.198969559
Atomization energy at 298.15 K (kcal/mol): -1644.6879113111
Atomization enthalpy at 298.15 K (kcal/mol): -1653.577831314
Atomization free energy at 298.15 K (kcal/mol): -1527.762904323