Molecule SMILES: CCCOC(C)(C)C#C
Rotational constants A, B, C (GHz): 3.08679, 0.77727, 0.72757
Dipole moment mu (Debye): 1.3246
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1720.9609
Zero-point vibrational energy (Hartree): 0.20084
Internal energy at 0 K (Hartree): -388.255966
Internal energy at 298.15 K (Hartree): -388.24434
Enthalpy at 298.15 K (Hartree): -388.243396
Free energy at 298.15 K (Hartree): -388.29503
Heat capacity at 298.15 K (cal/mol K): 41.824
Atomization energy at 0 K (kcal/mol): -2141.9323180011
Atomization energy at 298.15 K (kcal/mol): -2155.0786315511
Atomization enthalpy at 298.15 K (kcal/mol): -2168.119523589
Atomization free energy at 298.15 K (kcal/mol): -1990.448507856