Molecule SMILES: C1C2CC=CC3CC3C12
Rotational constants A, B, C (GHz): 2.35217, 1.91585, 1.28433
Dipole moment mu (Debye): 0.321
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1051.3079
Zero-point vibrational energy (Hartree): 0.185994
Internal energy at 0 K (Hartree): -349.932819
Internal energy at 298.15 K (Hartree): -349.92542
Enthalpy at 298.15 K (Hartree): -349.924476
Free energy at 298.15 K (Hartree): -349.964127
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -2076.173139855
Atomization energy at 298.15 K (kcal/mol): -2090.195455969
Atomization enthalpy at 298.15 K (kcal/mol): -2102.050355997
Atomization free energy at 298.15 K (kcal/mol): -1933.4493553501