Molecule SMILES: O=C1OC2C(CC#C)C12
Rotational constants A, B, C (GHz): 4.22049, 0.97136, 0.93928
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1248.4475
Zero-point vibrational energy (Hartree): 0.111102
Internal energy at 0 K (Hartree): -420.583302
Internal energy at 298.15 K (Hartree): -420.575337
Enthalpy at 298.15 K (Hartree): -420.574393
Free energy at 298.15 K (Hartree): -420.616556
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1584.5242309181
Atomization energy at 298.15 K (kcal/mol): -1592.858805456
Atomization enthalpy at 298.15 K (kcal/mol): -1601.155729454
Atomization free energy at 298.15 K (kcal/mol): -1482.622416899