Molecule SMILES: C1C2C=C3CC=CC3C12
Rotational constants A, B, C (GHz): 3.46948, 1.61381, 1.29531
Dipole moment mu (Debye): 0.2016
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1010.833
Zero-point vibrational energy (Hartree): 0.162577
Internal energy at 0 K (Hartree): -348.755056
Internal energy at 298.15 K (Hartree): -348.748371
Enthalpy at 298.15 K (Hartree): -348.747426
Free energy at 298.15 K (Hartree): -348.785813
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1964.9678774021
Atomization energy at 298.15 K (kcal/mol): -1977.6611294541
Atomization enthalpy at 298.15 K (kcal/mol): -1988.329409963
Atomization free energy at 298.15 K (kcal/mol): -1835.2692972101