Molecule SMILES: OC1C(CC#C)OC1=O
Rotational constants A, B, C (GHz): 3.27425, 1.05769, 0.86671
Dipole moment mu (Debye): 2.8711
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1282.1808
Zero-point vibrational energy (Hartree): 0.11003
Internal energy at 0 K (Hartree): -457.743614
Internal energy at 298.15 K (Hartree): -457.734621
Enthalpy at 298.15 K (Hartree): -457.733677
Free energy at 298.15 K (Hartree): -457.778131
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1548.4456009631
Atomization energy at 298.15 K (kcal/mol): -1556.1344687401
Atomization enthalpy at 298.15 K (kcal/mol): -1564.4313927381
Atomization free energy at 298.15 K (kcal/mol): -1447.080307139