Molecule SMILES: CC1C2OC2C1C#C
Rotational constants A, B, C (GHz): 3.18993, 1.97972, 1.54629
Dipole moment mu (Debye): 1.9564
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 863.5835
Zero-point vibrational energy (Hartree): 0.128791
Internal energy at 0 K (Hartree): -346.529918
Internal energy at 298.15 K (Hartree): -346.52229
Enthalpy at 298.15 K (Hartree): -346.521346
Free energy at 298.15 K (Hartree): -346.561635
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1591.206574259
Atomization energy at 298.15 K (kcal/mol): -1600.641172074
Atomization enthalpy at 298.15 K (kcal/mol): -1609.531719586
Atomization free energy at 298.15 K (kcal/mol): -1484.3524592121