Molecule SMILES: CC#CC1CC2OC2C1
Rotational constants A, B, C (GHz): 4.48468, 0.80101, 0.76842
Dipole moment mu (Debye): 1.7503
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1552.1585
Zero-point vibrational energy (Hartree): 0.159067
Internal energy at 0 K (Hartree): -385.860471
Internal energy at 298.15 K (Hartree): -385.851469
Enthalpy at 298.15 K (Hartree): -385.850525
Free energy at 298.15 K (Hartree): -385.896804
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1894.4408858741
Atomization energy at 298.15 K (kcal/mol): -1905.6795720641
Atomization enthalpy at 298.15 K (kcal/mol): -1916.348480082
Atomization free energy at 298.15 K (kcal/mol): -1767.985272194