Molecule SMILES: CC1(CO)CC(O1)C#N
Rotational constants A, B, C (GHz): 2.72484, 1.20989, 0.99504
Dipole moment mu (Debye): 3.9729
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1222.0621
Zero-point vibrational energy (Hartree): 0.146339
Internal energy at 0 K (Hartree): -439.080499
Internal energy at 298.15 K (Hartree): -439.071314
Enthalpy at 298.15 K (Hartree): -439.07037
Free energy at 298.15 K (Hartree): -439.114829
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1747.230412019
Atomization energy at 298.15 K (kcal/mol): -1757.4644563
Atomization enthalpy at 298.15 K (kcal/mol): -1767.5403683131
Atomization free energy at 298.15 K (kcal/mol): -1625.639248107