Molecule SMILES: CC12CC1C1(CC21)C#C
Rotational constants A, B, C (GHz): 3.25612, 1.22012, 1.15468
Dipole moment mu (Debye): 1.0353
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1168.0148
Zero-point vibrational energy (Hartree): 0.157523
Internal energy at 0 K (Hartree): -348.658283
Internal energy at 298.15 K (Hartree): -348.649821
Enthalpy at 298.15 K (Hartree): -348.648876
Free energy at 298.15 K (Hartree): -348.690765
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1904.241948945
Atomization energy at 298.15 K (kcal/mol): -1915.820117504
Atomization enthalpy at 298.15 K (kcal/mol): -1926.488398013
Atomization free energy at 298.15 K (kcal/mol): -1775.6258217781