Molecule SMILES: CC#CC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.61382, 0.92056, 0.87378
Dipole moment mu (Debye): 0.2754
Isotropic polarizability alpha (Bohr^3): 90.73
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1410.9484
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -348.700479
Internal energy at 298.15 K (Hartree): -348.692055
Enthalpy at 298.15 K (Hartree): -348.691111
Free energy at 298.15 K (Hartree): -348.735711
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1930.720318709
Atomization energy at 298.15 K (kcal/mol): -1942.3223326101
Atomization enthalpy at 298.15 K (kcal/mol): -1952.991240628
Atomization free energy at 298.15 K (kcal/mol): -1803.829841292