Molecule SMILES: OC1C2COC2C1C#C
Rotational constants A, B, C (GHz): 2.45567, 1.68082, 1.35355
Dipole moment mu (Debye): 1.1809
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 997.9227
Zero-point vibrational energy (Hartree): 0.135005
Internal energy at 0 K (Hartree): -421.747717
Internal energy at 298.15 K (Hartree): -421.739493
Enthalpy at 298.15 K (Hartree): -421.738549
Free energy at 298.15 K (Hartree): -421.78075
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1687.3535032391
Atomization energy at 298.15 K (kcal/mol): -1697.302658434
Atomization enthalpy at 298.15 K (kcal/mol): -1706.785574442
Atomization free energy at 298.15 K (kcal/mol): -1571.9420479591