Molecule SMILES: CCOCC#CC(C)O
Rotational constants A, B, C (GHz): 5.06077, 0.4739, 0.45231
Dipole moment mu (Debye): 2.5336
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 2483.4009
Zero-point vibrational energy (Hartree): 0.178637
Internal energy at 0 K (Hartree): -424.186011
Internal energy at 298.15 K (Hartree): -424.174516
Enthalpy at 298.15 K (Hartree): -424.173572
Free energy at 298.15 K (Hartree): -424.224734
Heat capacity at 298.15 K (cal/mol K): 39.18
Atomization energy at 0 K (kcal/mol): -1961.7016930571
Atomization energy at 298.15 K (kcal/mol): -1973.1524772891
Atomization enthalpy at 298.15 K (kcal/mol): -1985.007377317
Atomization free energy at 298.15 K (kcal/mol): -1823.1188404431