Molecule SMILES: O=CC1(CC(=O)O1)C#C
Rotational constants A, B, C (GHz): 2.30929, 1.4798, 1.05993
Dipole moment mu (Debye): 3.6852
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1094.0031
Zero-point vibrational energy (Hartree): 0.085709
Internal energy at 0 K (Hartree): -456.552076
Internal energy at 298.15 K (Hartree): -456.543736
Enthalpy at 298.15 K (Hartree): -456.542791
Free energy at 298.15 K (Hartree): -456.58568
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1428.5964020351
Atomization energy at 298.15 K (kcal/mol): -1434.9179277011
Atomization enthalpy at 298.15 K (kcal/mol): -1442.0282321801
Atomization free energy at 298.15 K (kcal/mol): -1340.0291542661