Molecule SMILES: CC(C)(O)C#CC1CN1
Rotational constants A, B, C (GHz): 3.65881, 0.69201, 0.68781
Dipole moment mu (Debye): 2.0892
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1762.5403
Zero-point vibrational energy (Hartree): 0.16833
Internal energy at 0 K (Hartree): -403.09213
Internal energy at 298.15 K (Hartree): -403.081671
Enthalpy at 298.15 K (Hartree): -403.080727
Free energy at 298.15 K (Hartree): -403.128877
Heat capacity at 298.15 K (cal/mol K): 37.788
Atomization energy at 0 K (kcal/mol): -1890.8622020471
Atomization energy at 298.15 K (kcal/mol): -1902.074532859
Atomization enthalpy at 298.15 K (kcal/mol): -1913.336436882
Atomization free energy at 298.15 K (kcal/mol): -1757.672789288