Molecule SMILES: OC1C2C(=O)OC12C#C
Rotational constants A, B, C (GHz): 2.7315, 1.45599, 1.11463
Dipole moment mu (Debye): 4.5138
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1051.7468
Zero-point vibrational energy (Hartree): 0.086569
Internal energy at 0 K (Hartree): -456.509926
Internal energy at 298.15 K (Hartree): -456.501979
Enthalpy at 298.15 K (Hartree): -456.501035
Free energy at 298.15 K (Hartree): -456.542434
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1402.1468976851
Atomization energy at 298.15 K (kcal/mol): -1408.715034388
Atomization enthalpy at 298.15 K (kcal/mol): -1415.825966376
Atomization free energy at 298.15 K (kcal/mol): -1312.891900052