Molecule SMILES: OC12CC1CCC2C#C
Rotational constants A, B, C (GHz): 2.4405, 1.5485, 1.15853
Dipole moment mu (Debye): 0.831
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1112.7269
Zero-point vibrational energy (Hartree): 0.159138
Internal energy at 0 K (Hartree): -385.856319
Internal energy at 298.15 K (Hartree): -385.847884
Enthalpy at 298.15 K (Hartree): -385.846939
Free energy at 298.15 K (Hartree): -385.888936
Heat capacity at 298.15 K (cal/mol K): 33.604
Atomization energy at 0 K (kcal/mol): -1891.835468506
Atomization energy at 298.15 K (kcal/mol): -1903.429952299
Atomization enthalpy at 298.15 K (kcal/mol): -1914.098232808
Atomization free energy at 298.15 K (kcal/mol): -1763.048031382