Molecule SMILES: CC#CC1CC2OCC12
Rotational constants A, B, C (GHz): 3.48979, 0.96597, 0.8764
Dipole moment mu (Debye): 1.7134
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1402.5718
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -385.830361
Internal energy at 298.15 K (Hartree): -385.821422
Enthalpy at 298.15 K (Hartree): -385.820478
Free energy at 298.15 K (Hartree): -385.865838
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1875.546589884
Atomization energy at 298.15 K (kcal/mol): -1886.8248091411
Atomization enthalpy at 298.15 K (kcal/mol): -1897.493717159
Atomization free energy at 298.15 K (kcal/mol): -1748.5538285001