Molecule SMILES: CC1(CC1O)C#CC=O
Rotational constants A, B, C (GHz): 3.83136, 0.7112, 0.66432
Dipole moment mu (Debye): 4.1278
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1678.4276
Zero-point vibrational energy (Hartree): 0.132553
Internal energy at 0 K (Hartree): -421.788494
Internal energy at 298.15 K (Hartree): -421.7785
Enthalpy at 298.15 K (Hartree): -421.777555
Free energy at 298.15 K (Hartree): -421.824251
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1712.9414377321
Atomization energy at 298.15 K (kcal/mol): -1721.779901997
Atomization enthalpy at 298.15 K (kcal/mol): -1731.262190496
Atomization free energy at 298.15 K (kcal/mol): -1599.239316968