Molecule SMILES: CC12OC1CC2(O)C#C
Rotational constants A, B, C (GHz): 2.47526, 1.51801, 1.33724
Dipole moment mu (Debye): 2.7603
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1040.2111
Zero-point vibrational energy (Hartree): 0.132143
Internal energy at 0 K (Hartree): -421.751544
Internal energy at 298.15 K (Hartree): -421.742468
Enthalpy at 298.15 K (Hartree): -421.741524
Free energy at 298.15 K (Hartree): -421.784759
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1689.7549801821
Atomization energy at 298.15 K (kcal/mol): -1699.1694977091
Atomization enthalpy at 298.15 K (kcal/mol): -1708.652413717
Atomization free energy at 298.15 K (kcal/mol): -1574.4577315401