Molecule SMILES: CC1C2CC3CC3CC12
Rotational constants A, B, C (GHz): 2.97912, 1.3104, 1.21588
Dipole moment mu (Debye): 0.2188
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1173.3062
Zero-point vibrational energy (Hartree): 0.208665
Internal energy at 0 K (Hartree): -351.142289
Internal energy at 298.15 K (Hartree): -351.134151
Enthalpy at 298.15 K (Hartree): -351.133207
Free energy at 298.15 K (Hartree): -351.174657
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -2207.274830171
Atomization energy at 298.15 K (kcal/mol): -2222.6105226221
Atomization enthalpy at 298.15 K (kcal/mol): -2235.65141466
Atomization free energy at 298.15 K (kcal/mol): -2051.8452434341