Molecule SMILES: CC(C)(CCC#C)OC
Rotational constants A, B, C (GHz): 3.01361, 0.80533, 0.75882
Dipole moment mu (Debye): 1.932
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1642.4648
Zero-point vibrational energy (Hartree): 0.201205
Internal energy at 0 K (Hartree): -388.256581
Internal energy at 298.15 K (Hartree): -388.245109
Enthalpy at 298.15 K (Hartree): -388.244165
Free energy at 298.15 K (Hartree): -388.29346
Heat capacity at 298.15 K (cal/mol K): 41.722
Atomization energy at 0 K (kcal/mol): -2142.318236036
Atomization energy at 298.15 K (kcal/mol): -2155.561185972
Atomization enthalpy at 298.15 K (kcal/mol): -2168.60207801
Atomization free energy at 298.15 K (kcal/mol): -1989.4633187261