Molecule SMILES: OC1(C#C)C2CCCC12
Rotational constants A, B, C (GHz): 3.59252, 1.17865, 1.16703
Dipole moment mu (Debye): 1.1205
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1151.6686
Zero-point vibrational energy (Hartree): 0.159127
Internal energy at 0 K (Hartree): -385.854113
Internal energy at 298.15 K (Hartree): -385.845542
Enthalpy at 298.15 K (Hartree): -385.844598
Free energy at 298.15 K (Hartree): -385.88685
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1890.451183652
Atomization energy at 298.15 K (kcal/mol): -1901.960326221
Atomization enthalpy at 298.15 K (kcal/mol): -1912.629234239
Atomization free energy at 298.15 K (kcal/mol): -1761.7390476081