Molecule SMILES: CC12CCC1OC2C#C
Rotational constants A, B, C (GHz): 2.39489, 1.46251, 1.32569
Dipole moment mu (Debye): 1.9201
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1092.2502
Zero-point vibrational energy (Hartree): 0.157672
Internal energy at 0 K (Hartree): -385.825898
Internal energy at 298.15 K (Hartree): -385.817242
Enthalpy at 298.15 K (Hartree): -385.816298
Free energy at 298.15 K (Hartree): -385.859097
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1872.746017217
Atomization energy at 298.15 K (kcal/mol): -1884.2018215211
Atomization enthalpy at 298.15 K (kcal/mol): -1894.870729539
Atomization free energy at 298.15 K (kcal/mol): -1744.3237903311