Molecule SMILES: OC1COC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.18722, 1.21314, 1.0061
Dipole moment mu (Debye): 2.3583
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1160.6908
Zero-point vibrational energy (Hartree): 0.110493
Internal energy at 0 K (Hartree): -457.705479
Internal energy at 298.15 K (Hartree): -457.696884
Enthalpy at 298.15 K (Hartree): -457.69594
Free energy at 298.15 K (Hartree): -457.73994
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1524.5155452481
Atomization energy at 298.15 K (kcal/mol): -1532.4541616071
Atomization enthalpy at 298.15 K (kcal/mol): -1540.751085605
Atomization free energy at 298.15 K (kcal/mol): -1423.11511092