Molecule SMILES: OC12CC1C(CC2)C#C
Rotational constants A, B, C (GHz): 2.80224, 1.25862, 1.19149
Dipole moment mu (Debye): 1.8446
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1143.3891
Zero-point vibrational energy (Hartree): 0.159014
Internal energy at 0 K (Hartree): -385.853987
Internal energy at 298.15 K (Hartree): -385.845542
Enthalpy at 298.15 K (Hartree): -385.844598
Free energy at 298.15 K (Hartree): -385.886671
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1890.3721175181
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): -1761.6267234971