Molecule SMILES: CCC(O)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.43642, 1.07956, 0.95461
Dipole moment mu (Debye): 1.8692
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1404.6127
Zero-point vibrational energy (Hartree): 0.201337
Internal energy at 0 K (Hartree): -388.262838
Internal energy at 298.15 K (Hartree): -388.251327
Enthalpy at 298.15 K (Hartree): -388.250383
Free energy at 298.15 K (Hartree): -388.29886
Heat capacity at 298.15 K (cal/mol K): 42.756
Atomization energy at 0 K (kcal/mol): -2146.244559849
Atomization energy at 298.15 K (kcal/mol): -2159.463036934
Atomization enthalpy at 298.15 K (kcal/mol): -2172.503928972
Atomization free energy at 298.15 K (kcal/mol): -1992.851867326