Molecule SMILES: CCC(O)C(CC)C#C
Rotational constants A, B, C (GHz): 2.27638, 1.02049, 0.74377
Dipole moment mu (Debye): 1.6813
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1603.5552
Zero-point vibrational energy (Hartree): 0.20187
Internal energy at 0 K (Hartree): -388.263722
Internal energy at 298.15 K (Hartree): -388.252118
Enthalpy at 298.15 K (Hartree): -388.251174
Free energy at 298.15 K (Hartree): -388.30113
Heat capacity at 298.15 K (cal/mol K): 41.758
Atomization energy at 0 K (kcal/mol): -2146.799277805
Atomization energy at 298.15 K (kcal/mol): -2159.959396553
Atomization enthalpy at 298.15 K (kcal/mol): -2173.000288591
Atomization free energy at 298.15 K (kcal/mol): -1994.276312756