Molecule SMILES: O=C(C#C)C1COC1=O
Rotational constants A, B, C (GHz): 2.77123, 1.34823, 0.99843
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1120.2798
Zero-point vibrational energy (Hartree): 0.087258
Internal energy at 0 K (Hartree): -456.557283
Internal energy at 298.15 K (Hartree): -456.549079
Enthalpy at 298.15 K (Hartree): -456.548135
Free energy at 298.15 K (Hartree): -456.591296
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1431.8638413981
Atomization energy at 298.15 K (kcal/mol): -1438.270708288
Atomization enthalpy at 298.15 K (kcal/mol): -1445.381640276
Atomization free energy at 298.15 K (kcal/mol): -1343.55324481