Molecule SMILES: OC12C(CC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.3258, 1.50063, 1.27722
Dipole moment mu (Debye): 2.3425
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1041.0205
Zero-point vibrational energy (Hartree): 0.109795
Internal energy at 0 K (Hartree): -420.573132
Internal energy at 298.15 K (Hartree): -420.564664
Enthalpy at 298.15 K (Hartree): -420.56372
Free energy at 298.15 K (Hartree): -420.606137
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1578.142464388
Atomization energy at 298.15 K (kcal/mol): -1586.161401899
Atomization enthalpy at 298.15 K (kcal/mol): -1594.458325897
Atomization free energy at 298.15 K (kcal/mol): -1476.0844006281