Molecule SMILES: CC1C2C3C1CCC23C
Rotational constants A, B, C (GHz): 2.77254, 1.54282, 1.19937
Dipole moment mu (Debye): 0.1536
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1154.4058
Zero-point vibrational energy (Hartree): 0.207432
Internal energy at 0 K (Hartree): -351.15184
Internal energy at 298.15 K (Hartree): -351.143559
Enthalpy at 298.15 K (Hartree): -351.142615
Free energy at 298.15 K (Hartree): -351.183933
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -2213.26816863
Atomization energy at 298.15 K (kcal/mol): -2228.5141272941
Atomization enthalpy at 298.15 K (kcal/mol): -2241.555019332
Atomization free energy at 298.15 K (kcal/mol): -2057.6660169181