Molecule SMILES: CC1OC1CC(=O)C#C
Rotational constants A, B, C (GHz): 3.67465, 0.82616, 0.71794
Dipole moment mu (Debye): 3.8398
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1552.0613
Zero-point vibrational energy (Hartree): 0.131801
Internal energy at 0 K (Hartree): -421.784547
Internal energy at 298.15 K (Hartree): -421.774771
Enthalpy at 298.15 K (Hartree): -421.773826
Free energy at 298.15 K (Hartree): -421.820902
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -1710.464659709
Atomization energy at 298.15 K (kcal/mol): -1719.439920936
Atomization enthalpy at 298.15 K (kcal/mol): -1728.922209435
Atomization free energy at 298.15 K (kcal/mol): -1597.137789327