Molecule SMILES: OC1CCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.05584, 1.75285, 1.40281
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1036.0591
Zero-point vibrational energy (Hartree): 0.1601
Internal energy at 0 K (Hartree): -385.856397
Internal energy at 298.15 K (Hartree): -385.848154
Enthalpy at 298.15 K (Hartree): -385.84721
Free energy at 298.15 K (Hartree): -385.888922
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1891.8844142081
Atomization energy at 298.15 K (kcal/mol): -1903.599379729
Atomization enthalpy at 298.15 K (kcal/mol): -1914.268287747
Atomization free energy at 298.15 K (kcal/mol): -1763.0392462561