Molecule SMILES: CC1C2CC3C(C2)C13C
Rotational constants A, B, C (GHz): 2.23441, 1.96164, 1.4725
Dipole moment mu (Debye): 0.0863
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1041.9056
Zero-point vibrational energy (Hartree): 0.20862
Internal energy at 0 K (Hartree): -351.182054
Internal energy at 298.15 K (Hartree): -351.174111
Enthalpy at 298.15 K (Hartree): -351.173167
Free energy at 298.15 K (Hartree): -351.213717
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -2232.227725556
Atomization energy at 298.15 K (kcal/mol): -2247.6857822621
Atomization enthalpy at 298.15 K (kcal/mol): -2260.7266743
Atomization free energy at 298.15 K (kcal/mol): -2076.355744974