Molecule SMILES: CCOC(C)CC#CC
Rotational constants A, B, C (GHz): 1.90349, 0.88288, 0.63714
Dipole moment mu (Debye): 1.0118
Isotropic polarizability alpha (Bohr^3): 91.53
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1858.7912
Zero-point vibrational energy (Hartree): 0.20177
Internal energy at 0 K (Hartree): -388.271531
Internal energy at 298.15 K (Hartree): -388.259598
Enthalpy at 298.15 K (Hartree): -388.258654
Free energy at 298.15 K (Hartree): -388.310844
Heat capacity at 298.15 K (cal/mol K): 40.767
Atomization energy at 0 K (kcal/mol): -2151.699495586
Atomization energy at 298.15 K (kcal/mol): -2164.653163873
Atomization enthalpy at 298.15 K (kcal/mol): -2177.694055911
Atomization free energy at 298.15 K (kcal/mol): -2000.371935182