Molecule SMILES: CC1OC1CC#CC=O
Rotational constants A, B, C (GHz): 6.53561, 0.54311, 0.52457
Dipole moment mu (Debye): 4.5537
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 2040.4622
Zero-point vibrational energy (Hartree): 0.13255
Internal energy at 0 K (Hartree): -421.784256
Internal energy at 298.15 K (Hartree): -421.774314
Enthalpy at 298.15 K (Hartree): -421.773369
Free energy at 298.15 K (Hartree): -421.821657
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -1710.2820545901
Atomization energy at 298.15 K (kcal/mol): -1719.153149323
Atomization enthalpy at 298.15 K (kcal/mol): -1728.635437822
Atomization free energy at 298.15 K (kcal/mol): -1597.611558622