Molecule SMILES: CC(O)C1CC1(O)C#N
Rotational constants A, B, C (GHz): 2.99976, 1.0182, 0.9602
Dipole moment mu (Debye): 3.9292
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1304.7089
Zero-point vibrational energy (Hartree): 0.145384
Internal energy at 0 K (Hartree): -439.080194
Internal energy at 298.15 K (Hartree): -439.070523
Enthalpy at 298.15 K (Hartree): -439.069579
Free energy at 298.15 K (Hartree): -439.114712
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1747.0390217741
Atomization energy at 298.15 K (kcal/mol): -1756.968096681
Atomization enthalpy at 298.15 K (kcal/mol): -1767.044008694
Atomization free energy at 298.15 K (kcal/mol): -1625.565829554