Molecule SMILES: CC1C2C3CC3C(C)C12
Rotational constants A, B, C (GHz): 2.01774, 1.77851, 1.43436
Dipole moment mu (Debye): 0.2651
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1095.3168
Zero-point vibrational energy (Hartree): 0.207473
Internal energy at 0 K (Hartree): -351.130419
Internal energy at 298.15 K (Hartree): -351.121781
Enthalpy at 298.15 K (Hartree): -351.120837
Free energy at 298.15 K (Hartree): -351.163286
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -2199.8262983411
Atomization energy at 298.15 K (kcal/mol): -2214.8482362921
Atomization enthalpy at 298.15 K (kcal/mol): -2227.88912833
Atomization free energy at 298.15 K (kcal/mol): -2044.7098385951