Molecule SMILES: CC1(CO1)C#CC=O
Rotational constants A, B, C (GHz): 5.51762, 0.91583, 0.83757
Dipole moment mu (Debye): 2.8674
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1315.9548
Zero-point vibrational energy (Hartree): 0.104039
Internal energy at 0 K (Hartree): -382.494553
Internal energy at 298.15 K (Hartree): -382.486062
Enthalpy at 298.15 K (Hartree): -382.485117
Free energy at 298.15 K (Hartree): -382.528577
Heat capacity at 298.15 K (cal/mol K): 28.77
Atomization energy at 0 K (kcal/mol): -1432.6814856251
Atomization energy at 298.15 K (kcal/mol): -1439.796810176
Atomization enthalpy at 298.15 K (kcal/mol): -1447.500738169
Atomization free energy at 298.15 K (kcal/mol): -1340.389971941