Molecule SMILES: O=C1CC2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.39492, 1.74893, 1.21963
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1009.5983
Zero-point vibrational energy (Hartree): 0.110602
Internal energy at 0 K (Hartree): -420.565595
Internal energy at 298.15 K (Hartree): -420.557805
Enthalpy at 298.15 K (Hartree): -420.556861
Free energy at 298.15 K (Hartree): -420.598378
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1573.412929055
Atomization energy at 298.15 K (kcal/mol): -1581.857317668
Atomization enthalpy at 298.15 K (kcal/mol): -1590.154241666
Atomization free energy at 298.15 K (kcal/mol): -1471.2155582971