Molecule SMILES: CC1(O)CC1(O)CC#C
Rotational constants A, B, C (GHz): 3.30954, 1.06259, 0.93767
Dipole moment mu (Debye): 1.5875
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1301.0992
Zero-point vibrational energy (Hartree): 0.154775
Internal energy at 0 K (Hartree): -422.976591
Internal energy at 298.15 K (Hartree): -422.966419
Enthalpy at 298.15 K (Hartree): -422.965475
Free energy at 298.15 K (Hartree): -423.011145
Heat capacity at 298.15 K (cal/mol K): 38.504
Atomization energy at 0 K (kcal/mol): -1830.631378191
Atomization energy at 298.15 K (kcal/mol): -1841.135251342
Atomization enthalpy at 298.15 K (kcal/mol): -1851.8041593601
Atomization free energy at 298.15 K (kcal/mol): -1702.803402328