Molecule SMILES: CC1(CO)OC1C#C
Rotational constants A, B, C (GHz): 5.21618, 1.20982, 1.11474
Dipole moment mu (Debye): 1.5164
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1069.5747
Zero-point vibrational energy (Hartree): 0.127278
Internal energy at 0 K (Hartree): -383.682708
Internal energy at 298.15 K (Hartree): -383.673931
Enthalpy at 298.15 K (Hartree): -383.672986
Free energy at 298.15 K (Hartree): -383.715913
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1550.407821606
Atomization energy at 298.15 K (kcal/mol): -1559.120784071
Atomization enthalpy at 298.15 K (kcal/mol): -1568.010704074
Atomization free energy at 298.15 K (kcal/mol): -1444.231416279