Molecule SMILES: OC(C1CO1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.59748, 1.27362, 1.00347
Dipole moment mu (Debye): 3.5955
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1175.6308
Zero-point vibrational energy (Hartree): 0.109282
Internal energy at 0 K (Hartree): -457.70681
Internal energy at 298.15 K (Hartree): -457.697861
Enthalpy at 298.15 K (Hartree): -457.696917
Free energy at 298.15 K (Hartree): -457.74121
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1525.3507597271
Atomization energy at 298.15 K (kcal/mol): -1533.0672379
Atomization enthalpy at 298.15 K (kcal/mol): -1541.364161898
Atomization free energy at 298.15 K (kcal/mol): -1423.9120473501