Molecule SMILES: CCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.43869, 1.58758, 1.47226
Dipole moment mu (Debye): 0.2332
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 955.2551
Zero-point vibrational energy (Hartree): 0.178623
Internal energy at 0 K (Hartree): -311.821412
Internal energy at 298.15 K (Hartree): -311.814232
Enthalpy at 298.15 K (Hartree): -311.813288
Free energy at 298.15 K (Hartree): -311.852786
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1910.11229564
Atomization energy at 298.15 K (kcal/mol): -1923.3828559721
Atomization enthalpy at 298.15 K (kcal/mol): -1934.645387504
Atomization free energy at 298.15 K (kcal/mol): -1776.557045134