Molecule SMILES: CC1(CC(O1)C=O)C#N
Rotational constants A, B, C (GHz): 2.69941, 1.24093, 1.01061
Dipole moment mu (Debye): 4.5142
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1187.498
Zero-point vibrational energy (Hartree): 0.121503
Internal energy at 0 K (Hartree): -437.886784
Internal energy at 298.15 K (Hartree): -437.877747
Enthalpy at 298.15 K (Hartree): -437.876803
Free energy at 298.15 K (Hartree): -437.921677
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1626.0151259981
Atomization energy at 298.15 K (kcal/mol): -1634.564936123
Atomization enthalpy at 298.15 K (kcal/mol): -1643.4548561261
Atomization free energy at 298.15 K (kcal/mol): -1518.148211425