Molecule SMILES: O=CC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 1.8886, 1.71351, 1.27314
Dipole moment mu (Debye): 3.3503
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1024.5673
Zero-point vibrational energy (Hartree): 0.086483
Internal energy at 0 K (Hartree): -456.550147
Internal energy at 298.15 K (Hartree): -456.541769
Enthalpy at 298.15 K (Hartree): -456.540825
Free energy at 298.15 K (Hartree): -456.58372
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1427.3859371741
Atomization energy at 298.15 K (kcal/mol): -1433.683617498
Atomization enthalpy at 298.15 K (kcal/mol): -1440.7945494861
Atomization free energy at 298.15 K (kcal/mol): -1338.799236626