Molecule SMILES: CCC#CC(C)COC
Rotational constants A, B, C (GHz): 3.65647, 0.55691, 0.51001
Dipole moment mu (Debye): 1.074
Isotropic polarizability alpha (Bohr^3): 93.34
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 2270.0725
Zero-point vibrational energy (Hartree): 0.202763
Internal energy at 0 K (Hartree): -388.264616
Internal energy at 298.15 K (Hartree): -388.252879
Enthalpy at 298.15 K (Hartree): -388.251935
Free energy at 298.15 K (Hartree): -388.303325
Heat capacity at 298.15 K (cal/mol K): 40.266
Atomization energy at 0 K (kcal/mol): -2147.3602708511
Atomization energy at 298.15 K (kcal/mol): -2160.4369309021
Atomization enthalpy at 298.15 K (kcal/mol): -2173.47782294
Atomization free energy at 298.15 K (kcal/mol): -1995.653695011