Molecule SMILES: CCC1(CO1)C#CC=O
Rotational constants A, B, C (GHz): 2.76606, 0.84717, 0.7051
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1589.7153
Zero-point vibrational energy (Hartree): 0.132566
Internal energy at 0 K (Hartree): -421.78337
Internal energy at 298.15 K (Hartree): -421.773556
Enthalpy at 298.15 K (Hartree): -421.772611
Free energy at 298.15 K (Hartree): -421.819523
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1709.7260816161
Atomization energy at 298.15 K (kcal/mol): -1718.677497501
Atomization enthalpy at 298.15 K (kcal/mol): -1728.159786
Atomization free energy at 298.15 K (kcal/mol): -1596.272454416