Molecule SMILES: OC12CCC1OC2C#C
Rotational constants A, B, C (GHz): 2.45785, 1.4625, 1.34137
Dipole moment mu (Debye): 2.4569
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1046.9528
Zero-point vibrational energy (Hartree): 0.133799
Internal energy at 0 K (Hartree): -421.750848
Internal energy at 298.15 K (Hartree): -421.742326
Enthalpy at 298.15 K (Hartree): -421.741382
Free energy at 298.15 K (Hartree): -421.784062
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1689.3182339181
Atomization energy at 298.15 K (kcal/mol): -1699.0803914311
Atomization enthalpy at 298.15 K (kcal/mol): -1708.563307439
Atomization free energy at 298.15 K (kcal/mol): -1574.020357767