Molecule SMILES: CC(CO)C(C)C#C
Rotational constants A, B, C (GHz): 2.65129, 1.4612, 0.99841
Dipole moment mu (Debye): 1.0228
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1194.3169
Zero-point vibrational energy (Hartree): 0.174017
Internal energy at 0 K (Hartree): -348.97168
Internal energy at 298.15 K (Hartree): -348.961626
Enthalpy at 298.15 K (Hartree): -348.960682
Free energy at 298.15 K (Hartree): -349.006228
Heat capacity at 298.15 K (cal/mol K): 36.582
Atomization energy at 0 K (kcal/mol): -1867.730965289
Atomization energy at 298.15 K (kcal/mol): -1879.1974372461
Atomization enthalpy at 298.15 K (kcal/mol): -1890.459968778
Atomization free energy at 298.15 K (kcal/mol): -1735.9114046771