Molecule SMILES: CC1(OCC1=O)C#N
Rotational constants A, B, C (GHz): 2.82301, 1.82069, 1.71779
Dipole moment mu (Debye): 3.6478
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 834.7123
Zero-point vibrational energy (Hartree): 0.093181
Internal energy at 0 K (Hartree): -398.602885
Internal energy at 298.15 K (Hartree): -398.595124
Enthalpy at 298.15 K (Hartree): -398.59418
Free energy at 298.15 K (Hartree): -398.635172
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1352.0566192691
Atomization energy at 298.15 K (kcal/mol): -1358.740845137
Atomization enthalpy at 298.15 K (kcal/mol): -1365.852404634
Atomization free energy at 298.15 K (kcal/mol): -1265.052496419