Molecule SMILES: CC(O)CC1OC1C#C
Rotational constants A, B, C (GHz): 2.55674, 0.97554, 0.80112
Dipole moment mu (Debye): 1.8313
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1467.4725
Zero-point vibrational energy (Hartree): 0.155675
Internal energy at 0 K (Hartree): -422.969129
Internal energy at 298.15 K (Hartree): -422.959111
Enthalpy at 298.15 K (Hartree): -422.958167
Free energy at 298.15 K (Hartree): -423.00496
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -1825.9489060331
Atomization energy at 298.15 K (kcal/mol): -1836.54941557
Atomization enthalpy at 298.15 K (kcal/mol): -1847.218323588
Atomization free energy at 298.15 K (kcal/mol): -1698.9222591631