Molecule SMILES: CC(CO)C#CCC#N
Rotational constants A, B, C (GHz): 3.38385, 0.62098, 0.55523
Dipole moment mu (Debye): 2.6377
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1948.1876
Zero-point vibrational energy (Hartree): 0.145231
Internal energy at 0 K (Hartree): -401.930636
Internal energy at 298.15 K (Hartree): -401.919985
Enthalpy at 298.15 K (Hartree): -401.91904
Free energy at 298.15 K (Hartree): -401.969155
Heat capacity at 298.15 K (cal/mol K): 36.187
Atomization energy at 0 K (kcal/mol): -1789.8658835151
Atomization energy at 298.15 K (kcal/mol): -1799.180627111
Atomization enthalpy at 298.15 K (kcal/mol): -1809.255911615
Atomization free energy at 298.15 K (kcal/mol): -1671.159378476