Molecule SMILES: CC#CCOCC(C)C
Rotational constants A, B, C (GHz): 4.77752, 0.5186, 0.48527
Dipole moment mu (Debye): 0.7066
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 2357.0417
Zero-point vibrational energy (Hartree): 0.201709
Internal energy at 0 K (Hartree): -388.2653
Internal energy at 298.15 K (Hartree): -388.253362
Enthalpy at 298.15 K (Hartree): -388.252418
Free energy at 298.15 K (Hartree): -388.30501
Heat capacity at 298.15 K (cal/mol K): 40.559
Atomization energy at 0 K (kcal/mol): -2147.7894870071
Atomization energy at 298.15 K (kcal/mol): -2160.740017749
Atomization enthalpy at 298.15 K (kcal/mol): -2173.780909787
Atomization free energy at 298.15 K (kcal/mol): -1996.711047676