Molecule SMILES: CC(=O)C1COC1C#C
Rotational constants A, B, C (GHz): 2.01004, 1.63818, 1.11838
Dipole moment mu (Debye): 3.1194
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1129.9506
Zero-point vibrational energy (Hartree): 0.13285
Internal energy at 0 K (Hartree): -421.784208
Internal energy at 298.15 K (Hartree): -421.774852
Enthalpy at 298.15 K (Hartree): -421.773907
Free energy at 298.15 K (Hartree): -421.819413
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1710.251934158
Atomization energy at 298.15 K (kcal/mol): -1719.490749165
Atomization enthalpy at 298.15 K (kcal/mol): -1728.973037664
Atomization free energy at 298.15 K (kcal/mol): -1596.203428426