Molecule SMILES: CC1CCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.53743, 1.71083, 1.28487
Dipole moment mu (Debye): 0.2915
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1098.571
Zero-point vibrational energy (Hartree): 0.208545
Internal energy at 0 K (Hartree): -351.105083
Internal energy at 298.15 K (Hartree): -351.097258
Enthalpy at 298.15 K (Hartree): -351.096314
Free energy at 298.15 K (Hartree): -351.137139
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -2183.927730317
Atomization energy at 298.15 K (kcal/mol): -2199.4598330851
Atomization enthalpy at 298.15 K (kcal/mol): -2212.500725123
Atomization free energy at 298.15 K (kcal/mol): -2028.302360772