Molecule SMILES: COC(=O)CC(C)C#N
Rotational constants A, B, C (GHz): 4.12501, 0.76455, 0.70096
Dipole moment mu (Debye): 4.3053
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1606.711
Zero-point vibrational energy (Hartree): 0.145478
Internal energy at 0 K (Hartree): -439.141135
Internal energy at 298.15 K (Hartree): -439.130894
Enthalpy at 298.15 K (Hartree): -439.12995
Free energy at 298.15 K (Hartree): -439.177597
Heat capacity at 298.15 K (cal/mol K): 34.847
Atomization energy at 0 K (kcal/mol): -1785.2800477431
Atomization energy at 298.15 K (kcal/mol): -1794.8514425201
Atomization enthalpy at 298.15 K (kcal/mol): -1804.927354533
Atomization free energy at 298.15 K (kcal/mol): -1665.026733019