Molecule SMILES: CC12CCC(C1)C1CC21
Rotational constants A, B, C (GHz): 2.23892, 2.07571, 1.46205
Dipole moment mu (Debye): 0.1432
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1024.1863
Zero-point vibrational energy (Hartree): 0.209605
Internal energy at 0 K (Hartree): -351.168774
Internal energy at 298.15 K (Hartree): -351.161341
Enthalpy at 298.15 K (Hartree): -351.160397
Free energy at 298.15 K (Hartree): -351.199863
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -2223.894406036
Atomization energy at 298.15 K (kcal/mol): -2239.6724923321
Atomization enthalpy at 298.15 K (kcal/mol): -2252.71338437
Atomization free energy at 298.15 K (kcal/mol): -2067.6622352881