Molecule SMILES: O=C(C#C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.06876, 1.00371, 0.85037
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1278.4769
Zero-point vibrational energy (Hartree): 0.08552
Internal energy at 0 K (Hartree): -456.511688
Internal energy at 298.15 K (Hartree): -456.502898
Enthalpy at 298.15 K (Hartree): -456.501953
Free energy at 298.15 K (Hartree): -456.546669
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1403.2525685431
Atomization energy at 298.15 K (kcal/mol): -1409.2917151591
Atomization enthalpy at 298.15 K (kcal/mol): -1416.4020196381
Atomization free energy at 298.15 K (kcal/mol): -1315.549400667