Molecule SMILES: OC1C(O)C1(C=O)C#C
Rotational constants A, B, C (GHz): 2.44435, 1.33464, 1.24917
Dipole moment mu (Debye): 2.0406
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1072.2563
Zero-point vibrational energy (Hartree): 0.108875
Internal energy at 0 K (Hartree): -457.715007
Internal energy at 298.15 K (Hartree): -457.706092
Enthalpy at 298.15 K (Hartree): -457.705148
Free energy at 298.15 K (Hartree): -457.748097
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1530.4944510001
Atomization energy at 298.15 K (kcal/mol): -1538.232264479
Atomization enthalpy at 298.15 K (kcal/mol): -1546.529188477
Atomization free energy at 298.15 K (kcal/mol): -1428.233701833