Molecule SMILES: CCC12CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.47475, 1.27146, 1.00416
Dipole moment mu (Debye): 0.9259
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1289.6839
Zero-point vibrational energy (Hartree): 0.181175
Internal energy at 0 K (Hartree): -349.906963
Internal energy at 298.15 K (Hartree): -349.897566
Enthalpy at 298.15 K (Hartree): -349.896622
Free energy at 298.15 K (Hartree): -349.941045
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -2059.9482671511
Atomization energy at 298.15 K (kcal/mol): -2072.7168202831
Atomization enthalpy at 298.15 K (kcal/mol): -2084.571720311
Atomization free energy at 298.15 K (kcal/mol): -1918.965192612