Molecule SMILES: O=C1C2OCC2C1C#C
Rotational constants A, B, C (GHz): 2.38199, 1.68275, 1.21204
Dipole moment mu (Debye): 3.4837
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1023.3884
Zero-point vibrational energy (Hartree): 0.111133
Internal energy at 0 K (Hartree): -420.55998
Internal energy at 298.15 K (Hartree): -420.552145
Enthalpy at 298.15 K (Hartree): -420.551201
Free energy at 298.15 K (Hartree): -420.592776
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1569.8894660201
Atomization energy at 298.15 K (kcal/mol): -1578.305616728
Atomization enthalpy at 298.15 K (kcal/mol): -1586.602540726
Atomization free energy at 298.15 K (kcal/mol): -1467.700252879