Molecule SMILES: COC(C#N)C(C)C#N
Rotational constants A, B, C (GHz): 2.20377, 1.30418, 0.86891
Dipole moment mu (Debye): 5.5969
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.3053
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1307.8566
Zero-point vibrational energy (Hartree): 0.133753
Internal energy at 0 K (Hartree): -418.020818
Internal energy at 298.15 K (Hartree): -418.010743
Enthalpy at 298.15 K (Hartree): -418.009799
Free energy at 298.15 K (Hartree): -418.056368
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1697.8517288091
Atomization energy at 298.15 K (kcal/mol): -1706.638737336
Atomization enthalpy at 298.15 K (kcal/mol): -1716.121653344
Atomization free energy at 298.15 K (kcal/mol): -1583.6595235161