Molecule SMILES: CC(=O)CC#CC1CO1
Rotational constants A, B, C (GHz): 5.19004, 0.61195, 0.57057
Dipole moment mu (Debye): 2.786
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1917.8278
Zero-point vibrational energy (Hartree): 0.132076
Internal energy at 0 K (Hartree): -421.789789
Internal energy at 298.15 K (Hartree): -421.779724
Enthalpy at 298.15 K (Hartree): -421.77878
Free energy at 298.15 K (Hartree): -421.828243
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1713.7540618871
Atomization energy at 298.15 K (kcal/mol): -1722.547973013
Atomization enthalpy at 298.15 K (kcal/mol): -1732.030889021
Atomization free energy at 298.15 K (kcal/mol): -1601.744332896