Molecule SMILES: OC(C#C)C1C2COC12
Rotational constants A, B, C (GHz): 3.33181, 1.14027, 1.00878
Dipole moment mu (Debye): 2.5261
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1200.6788
Zero-point vibrational energy (Hartree): 0.134269
Internal energy at 0 K (Hartree): -421.728362
Internal energy at 298.15 K (Hartree): -421.71977
Enthalpy at 298.15 K (Hartree): -421.718826
Free energy at 298.15 K (Hartree): -421.762119
Heat capacity at 298.15 K (cal/mol K): 32.192
Atomization energy at 0 K (kcal/mol): -1675.2080665441
Atomization energy at 298.15 K (kcal/mol): -1684.9262984271
Atomization enthalpy at 298.15 K (kcal/mol): -1694.409214435
Atomization free energy at 298.15 K (kcal/mol): -1560.2509277801