Molecule SMILES: CC1C(OCC1=O)C#N
Rotational constants A, B, C (GHz): 2.44921, 1.33527, 1.19504
Dipole moment mu (Debye): 3.2105
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1102.8257
Zero-point vibrational energy (Hartree): 0.123587
Internal energy at 0 K (Hartree): -437.915724
Internal energy at 298.15 K (Hartree): -437.907226
Enthalpy at 298.15 K (Hartree): -437.906281
Free energy at 298.15 K (Hartree): -437.949459
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1644.1752364581
Atomization energy at 298.15 K (kcal/mol): -1653.063273934
Atomization enthalpy at 298.15 K (kcal/mol): -1661.952566428
Atomization free energy at 298.15 K (kcal/mol): -1535.581666463