Molecule SMILES: CC1=C(COC1=O)C#C
Rotational constants A, B, C (GHz): 3.1525, 1.30352, 0.9329
Dipole moment mu (Debye): 4.4359
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1181.5373
Zero-point vibrational energy (Hartree): 0.111278
Internal energy at 0 K (Hartree): -420.657271
Internal energy at 298.15 K (Hartree): -420.648766
Enthalpy at 298.15 K (Hartree): -420.647822
Free energy at 298.15 K (Hartree): -420.690659
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1630.9404441391
Atomization energy at 298.15 K (kcal/mol): -1638.9361638171
Atomization enthalpy at 298.15 K (kcal/mol): -1647.2330878151
Atomization free energy at 298.15 K (kcal/mol): -1529.122716326