Molecule SMILES: CC1C2CCC(C)C12C
Rotational constants A, B, C (GHz): 1.73496, 1.64707, 1.44332
Dipole moment mu (Debye): 0.1103
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1185.5636
Zero-point vibrational energy (Hartree): 0.229616
Internal energy at 0 K (Hartree): -352.370672
Internal energy at 298.15 K (Hartree): -352.360891
Enthalpy at 298.15 K (Hartree): -352.359946
Free energy at 298.15 K (Hartree): -352.404445
Heat capacity at 298.15 K (cal/mol K): 38.161
Atomization energy at 0 K (kcal/mol): -2350.2445982041
Atomization energy at 298.15 K (kcal/mol): -2366.3263988561
Atomization enthalpy at 298.15 K (kcal/mol): -2380.552655395
Atomization free energy at 298.15 K (kcal/mol): -2182.3256998401