Molecule SMILES: CC1C(OC1=O)C#N
Rotational constants A, B, C (GHz): 3.5771, 1.57417, 1.21956
Dipole moment mu (Debye): 3.9422
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 948.23
Zero-point vibrational energy (Hartree): 0.094979
Internal energy at 0 K (Hartree): -398.635094
Internal energy at 298.15 K (Hartree): -398.627659
Enthalpy at 298.15 K (Hartree): -398.626715
Free energy at 298.15 K (Hartree): -398.667217
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1372.26805665
Atomization energy at 298.15 K (kcal/mol): -1379.156850452
Atomization enthalpy at 298.15 K (kcal/mol): -1386.268409949
Atomization free energy at 298.15 K (kcal/mol): -1285.161022324