Molecule SMILES: CC12CC1(CC2)C#C
Rotational constants A, B, C (GHz): 3.12178, 1.83243, 1.47665
Dipole moment mu (Debye): 0.9181
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 933.8833
Zero-point vibrational energy (Hartree): 0.152671
Internal energy at 0 K (Hartree): -310.618945
Internal energy at 298.15 K (Hartree): -310.610904
Enthalpy at 298.15 K (Hartree): -310.60996
Free energy at 298.15 K (Hartree): -310.650813
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1783.405050851
Atomization energy at 298.15 K (kcal/mol): -1794.3582204461
Atomization enthalpy at 298.15 K (kcal/mol): -1804.434759968
Atomization free energy at 298.15 K (kcal/mol): -1663.5307515631