Molecule SMILES: CCOC(C)CCC#C
Rotational constants A, B, C (GHz): 2.56912, 0.743, 0.60351
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1899.957
Zero-point vibrational energy (Hartree): 0.201833
Internal energy at 0 K (Hartree): -388.262441
Internal energy at 298.15 K (Hartree): -388.250978
Enthalpy at 298.15 K (Hartree): -388.250034
Free energy at 298.15 K (Hartree): -388.300224
Heat capacity at 298.15 K (cal/mol K): 40.651
Atomization energy at 0 K (kcal/mol): -2145.9954387761
Atomization energy at 298.15 K (kcal/mol): -2159.244036293
Atomization enthalpy at 298.15 K (kcal/mol): -2172.284928331
Atomization free energy at 298.15 K (kcal/mol): -1993.707789602