Molecule SMILES: CCOC(C#C)C(C)O
Rotational constants A, B, C (GHz): 2.05912, 1.12769, 0.76701
Dipole moment mu (Debye): 1.8879
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1528.5889
Zero-point vibrational energy (Hartree): 0.177777
Internal energy at 0 K (Hartree): -424.183296
Internal energy at 298.15 K (Hartree): -424.172027
Enthalpy at 298.15 K (Hartree): -424.171083
Free energy at 298.15 K (Hartree): -424.220164
Heat capacity at 298.15 K (cal/mol K): 40.09
Atomization energy at 0 K (kcal/mol): -1959.9980061221
Atomization energy at 298.15 K (kcal/mol): -1971.5906073881
Atomization enthalpy at 298.15 K (kcal/mol): -1983.445507416
Atomization free energy at 298.15 K (kcal/mol): -1820.251124313