Molecule SMILES: C#CC(=O)CCOC=O
Rotational constants A, B, C (GHz): 5.12638, 0.60167, 0.55549
Dipole moment mu (Debye): 3.6282
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1849.7868
Zero-point vibrational energy (Hartree): 0.108583
Internal energy at 0 K (Hartree): -457.758528
Internal energy at 298.15 K (Hartree): -457.748806
Enthalpy at 298.15 K (Hartree): -457.747862
Free energy at 298.15 K (Hartree): -457.795385
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1557.8042701891
Atomization energy at 298.15 K (kcal/mol): -1565.0356839051
Atomization enthalpy at 298.15 K (kcal/mol): -1573.332607903
Atomization free energy at 298.15 K (kcal/mol): -1457.9073474251