Molecule SMILES: CC1CC2COC12C#C
Rotational constants A, B, C (GHz): 2.2107, 1.624, 1.28187
Dipole moment mu (Debye): 1.7906
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1093.0658
Zero-point vibrational energy (Hartree): 0.158054
Internal energy at 0 K (Hartree): -385.826116
Internal energy at 298.15 K (Hartree): -385.817508
Enthalpy at 298.15 K (Hartree): -385.816564
Free energy at 298.15 K (Hartree): -385.859172
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1872.8828141791
Atomization energy at 298.15 K (kcal/mol): -1884.368738915
Atomization enthalpy at 298.15 K (kcal/mol): -1895.037646933
Atomization free energy at 298.15 K (kcal/mol): -1744.3708535061