Molecule SMILES: CC#CC1OC2CCC12
Rotational constants A, B, C (GHz): 3.48212, 0.98672, 0.89737
Dipole moment mu (Debye): 1.8031
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1388.5093
Zero-point vibrational energy (Hartree): 0.158551
Internal energy at 0 K (Hartree): -385.831361
Internal energy at 298.15 K (Hartree): -385.822402
Enthalpy at 298.15 K (Hartree): -385.821458
Free energy at 298.15 K (Hartree): -385.86708
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1876.1740988841
Atomization energy at 298.15 K (kcal/mol): -1887.4397679611
Atomization enthalpy at 298.15 K (kcal/mol): -1898.108675979
Atomization free energy at 298.15 K (kcal/mol): -1749.333194678