Molecule SMILES: CCC(O)C(C)C#C
Rotational constants A, B, C (GHz): 3.50266, 1.2445, 0.97645
Dipole moment mu (Debye): 1.76
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1234.8755
Zero-point vibrational energy (Hartree): 0.173603
Internal energy at 0 K (Hartree): -348.975466
Internal energy at 298.15 K (Hartree): -348.965302
Enthalpy at 298.15 K (Hartree): -348.964358
Free energy at 298.15 K (Hartree): -349.010345
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -1870.106714363
Atomization energy at 298.15 K (kcal/mol): -1881.50416033
Atomization enthalpy at 298.15 K (kcal/mol): -1892.766691862
Atomization free energy at 298.15 K (kcal/mol): -1738.49485923