Molecule SMILES: COC(C)C#CCC#N
Rotational constants A, B, C (GHz): 4.48076, 0.59396, 0.54309
Dipole moment mu (Debye): 4.0368
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1997.0131
Zero-point vibrational energy (Hartree): 0.144495
Internal energy at 0 K (Hartree): -401.918841
Internal energy at 298.15 K (Hartree): -401.908174
Enthalpy at 298.15 K (Hartree): -401.90723
Free energy at 298.15 K (Hartree): -401.957277
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -1782.4644148601
Atomization energy at 298.15 K (kcal/mol): -1791.769118312
Atomization enthalpy at 298.15 K (kcal/mol): -1801.845030325
Atomization free energy at 298.15 K (kcal/mol): -1663.7058265741