Molecule SMILES: OC1C2C3OC3C12C#C
Rotational constants A, B, C (GHz): 2.89627, 1.50813, 1.21972
Dipole moment mu (Debye): 2.6396
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1017.9819
Zero-point vibrational energy (Hartree): 0.11068
Internal energy at 0 K (Hartree): -420.503126
Internal energy at 298.15 K (Hartree): -420.495591
Enthalpy at 298.15 K (Hartree): -420.494647
Free energy at 298.15 K (Hartree): -420.534811
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1534.2130693341
Atomization energy at 298.15 K (kcal/mol): -1542.817472742
Atomization enthalpy at 298.15 K (kcal/mol): -1551.11439674
Atomization free energy at 298.15 K (kcal/mol): -1431.326693694