Molecule SMILES: CC12C3C=C4CC1C4C23
Rotational constants A, B, C (GHz): 3.02432, 1.91009, 1.69508
Dipole moment mu (Debye): 1.5565
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 900.1851
Zero-point vibrational energy (Hartree): 0.160597
Internal energy at 0 K (Hartree): -348.658342
Internal energy at 298.15 K (Hartree): -348.651576
Enthalpy at 298.15 K (Hartree): -348.650632
Free energy at 298.15 K (Hartree): -348.688902
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1904.278971976
Atomization energy at 298.15 K (kcal/mol): -1916.9213957991
Atomization enthalpy at 298.15 K (kcal/mol): -1927.590303817
Atomization free energy at 298.15 K (kcal/mol): -1774.456772511