Molecule SMILES: O=CC1OC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.1488, 1.93397, 1.25198
Dipole moment mu (Debye): 3.9396
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 995.9597
Zero-point vibrational energy (Hartree): 0.10965
Internal energy at 0 K (Hartree): -420.539711
Internal energy at 298.15 K (Hartree): -420.53156
Enthalpy at 298.15 K (Hartree): -420.530616
Free energy at 298.15 K (Hartree): -420.572795
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1557.1704860991
Atomization energy at 298.15 K (kcal/mol): -1565.388343963
Atomization enthalpy at 298.15 K (kcal/mol): -1573.685267961
Atomization free energy at 298.15 K (kcal/mol): -1455.16199555