Molecule SMILES: O=COCC#CC1CO1
Rotational constants A, B, C (GHz): 4.60286, 0.582, 0.53754
Dipole moment mu (Debye): 4.5772
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1945.6608
Zero-point vibrational energy (Hartree): 0.109993
Internal energy at 0 K (Hartree): -457.716688
Internal energy at 298.15 K (Hartree): -457.707424
Enthalpy at 298.15 K (Hartree): -457.70648
Free energy at 298.15 K (Hartree): -457.753482
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1531.5492936291
Atomization energy at 298.15 K (kcal/mol): -1539.0681064671
Atomization enthalpy at 298.15 K (kcal/mol): -1547.365030465
Atomization free energy at 298.15 K (kcal/mol): -1431.6128377981