Molecule SMILES: CC#CC(C)(C)COC
Rotational constants A, B, C (GHz): 2.79903, 0.77236, 0.70571
Dipole moment mu (Debye): 1.1247
Isotropic polarizability alpha (Bohr^3): 92.35
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1770.425
Zero-point vibrational energy (Hartree): 0.201448
Internal energy at 0 K (Hartree): -388.266347
Internal energy at 298.15 K (Hartree): -388.254299
Enthalpy at 298.15 K (Hartree): -388.253355
Free energy at 298.15 K (Hartree): -388.305286
Heat capacity at 298.15 K (cal/mol K): 41.593
Atomization energy at 0 K (kcal/mol): -2148.44648893
Atomization energy at 298.15 K (kcal/mol): -2161.327993682
Atomization enthalpy at 298.15 K (kcal/mol): -2174.36888572
Atomization free energy at 298.15 K (kcal/mol): -1996.8842401601