Molecule SMILES: CC12CC1C1CCCC21
Rotational constants A, B, C (GHz): 3.16476, 1.39045, 1.19186
Dipole moment mu (Debye): 0.2728
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1161.1466
Zero-point vibrational energy (Hartree): 0.208351
Internal energy at 0 K (Hartree): -351.146437
Internal energy at 298.15 K (Hartree): -351.138436
Enthalpy at 298.15 K (Hartree): -351.137492
Free energy at 298.15 K (Hartree): -351.178439
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -2209.877737503
Atomization energy at 298.15 K (kcal/mol): -2225.2993986871
Atomization enthalpy at 298.15 K (kcal/mol): -2238.340290725
Atomization free energy at 298.15 K (kcal/mol): -2054.2184824721