Molecule SMILES: CC#CCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.6301, 0.97484, 0.82535
Dipole moment mu (Debye): 1.8157
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1453.2179
Zero-point vibrational energy (Hartree): 0.13199
Internal energy at 0 K (Hartree): -421.787986
Internal energy at 298.15 K (Hartree): -421.777992
Enthalpy at 298.15 K (Hartree): -421.777047
Free energy at 298.15 K (Hartree): -421.825016
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1712.6226631601
Atomization energy at 298.15 K (kcal/mol): -1721.4611274251
Atomization enthalpy at 298.15 K (kcal/mol): -1730.943415924
Atomization free energy at 298.15 K (kcal/mol): -1599.7193613531