Molecule SMILES: OC1C2OC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.35394, 1.31057, 1.04285
Dipole moment mu (Debye): 2.5057
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1087.5376
Zero-point vibrational energy (Hartree): 0.085453
Internal energy at 0 K (Hartree): -456.483265
Internal energy at 298.15 K (Hartree): -456.474871
Enthalpy at 298.15 K (Hartree): -456.473927
Free energy at 298.15 K (Hartree): -456.516483
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1385.4168802361
Atomization energy at 298.15 K (kcal/mol): -1391.704520416
Atomization enthalpy at 298.15 K (kcal/mol): -1398.815452404
Atomization free energy at 298.15 K (kcal/mol): -1296.607413993