Molecule SMILES: COC(C)CC(=O)C#N
Rotational constants A, B, C (GHz): 2.61002, 0.96573, 0.87937
Dipole moment mu (Debye): 2.9099
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1396.6177
Zero-point vibrational energy (Hartree): 0.144014
Internal energy at 0 K (Hartree): -439.096234
Internal energy at 298.15 K (Hartree): -439.085926
Enthalpy at 298.15 K (Hartree): -439.084981
Free energy at 298.15 K (Hartree): -439.132968
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -1757.1042661341
Atomization energy at 298.15 K (kcal/mol): -1766.6336178081
Atomization enthalpy at 298.15 K (kcal/mol): -1776.708902312
Atomization free energy at 298.15 K (kcal/mol): -1637.0216338581