Molecule SMILES: CC12CC1C(CC#C)C2
Rotational constants A, B, C (GHz): 4.35157, 0.89073, 0.81066
Dipole moment mu (Debye): 1.0019
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1472.9948
Zero-point vibrational energy (Hartree): 0.181197
Internal energy at 0 K (Hartree): -349.899797
Internal energy at 298.15 K (Hartree): -349.890543
Enthalpy at 298.15 K (Hartree): -349.889599
Free energy at 298.15 K (Hartree): -349.933771
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -2055.451537657
Atomization energy at 298.15 K (kcal/mol): -2068.3098245761
Atomization enthalpy at 298.15 K (kcal/mol): -2080.164724604
Atomization free energy at 298.15 K (kcal/mol): -1914.400692146