Molecule SMILES: CCC(OC)C#CC#C
Rotational constants A, B, C (GHz): 2.90077, 0.75402, 0.61624
Dipole moment mu (Debye): 0.8059
Isotropic polarizability alpha (Bohr^3): 95.22
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1803.4859
Zero-point vibrational energy (Hartree): 0.15535
Internal energy at 0 K (Hartree): -385.829656
Internal energy at 298.15 K (Hartree): -385.818915
Enthalpy at 298.15 K (Hartree): -385.817971
Free energy at 298.15 K (Hartree): -385.866042
Heat capacity at 298.15 K (cal/mol K): 37.798
Atomization energy at 0 K (kcal/mol): -1875.104196039
Atomization energy at 298.15 K (kcal/mol): -1885.251644078
Atomization enthalpy at 298.15 K (kcal/mol): -1895.920552096
Atomization free energy at 298.15 K (kcal/mol): -1748.681840336