Molecule SMILES: O=C1COC(CC#C)C1
Rotational constants A, B, C (GHz): 4.20237, 0.94202, 0.8783
Dipole moment mu (Debye): 1.564
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1320.5329
Zero-point vibrational energy (Hartree): 0.134057
Internal energy at 0 K (Hartree): -421.812077
Internal energy at 298.15 K (Hartree): -421.803398
Enthalpy at 298.15 K (Hartree): -421.802454
Free energy at 298.15 K (Hartree): -421.846188
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1727.739982479
Atomization energy at 298.15 K (kcal/mol): -1737.403621079
Atomization enthalpy at 298.15 K (kcal/mol): -1746.886537087
Atomization free energy at 298.15 K (kcal/mol): -1613.004981901