Molecule SMILES: CC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 3.03838, 2.34284, 1.99077
Dipole moment mu (Debye): 0.1992
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 813.9754
Zero-point vibrational energy (Hartree): 0.180008
Internal energy at 0 K (Hartree): -311.855906
Internal energy at 298.15 K (Hartree): -311.849169
Enthalpy at 298.15 K (Hartree): -311.848225
Free energy at 298.15 K (Hartree): -311.886289
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1931.757591086
Atomization energy at 298.15 K (kcal/mol): -1945.3061379051
Atomization enthalpy at 298.15 K (kcal/mol): -1956.568669437
Atomization free energy at 298.15 K (kcal/mol): -1797.580479161