Molecule SMILES: CC12CC(C1)C2CC#C
Rotational constants A, B, C (GHz): 2.93651, 1.20655, 1.01374
Dipole moment mu (Debye): 0.5445
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1256.6641
Zero-point vibrational energy (Hartree): 0.1816
Internal energy at 0 K (Hartree): -349.877597
Internal energy at 298.15 K (Hartree): -349.868656
Enthalpy at 298.15 K (Hartree): -349.867712
Free energy at 298.15 K (Hartree): -349.911317
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -2041.520837857
Atomization energy at 298.15 K (kcal/mol): -2054.5755350931
Atomization enthalpy at 298.15 K (kcal/mol): -2066.430435121
Atomization free energy at 298.15 K (kcal/mol): -1900.3106050601