Molecule SMILES: CC1OC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.68967, 2.14849, 1.34407
Dipole moment mu (Debye): 4.4689
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 876.324
Zero-point vibrational energy (Hartree): 0.095079
Internal energy at 0 K (Hartree): -398.639262
Internal energy at 298.15 K (Hartree): -398.631896
Enthalpy at 298.15 K (Hartree): -398.630952
Free energy at 298.15 K (Hartree): -398.671272
Heat capacity at 298.15 K (cal/mol K): 25.94
Atomization energy at 0 K (kcal/mol): -1374.883514162
Atomization energy at 298.15 K (kcal/mol): -1381.815606085
Atomization enthalpy at 298.15 K (kcal/mol): -1388.927165582
Atomization free energy at 298.15 K (kcal/mol): -1287.705571319