Molecule SMILES: CCC1C2CCC1C2C
Rotational constants A, B, C (GHz): 2.35283, 1.324, 1.08651
Dipole moment mu (Debye): 0.0844
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3671
Electronic spatial extent r2 (Bohr^2): 1303.3309
Zero-point vibrational energy (Hartree): 0.231002
Internal energy at 0 K (Hartree): -352.356665
Internal energy at 298.15 K (Hartree): -352.3476
Enthalpy at 298.15 K (Hartree): -352.346656
Free energy at 298.15 K (Hartree): -352.390145
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -2341.4550796411
Atomization energy at 298.15 K (kcal/mol): -2357.9861767371
Atomization enthalpy at 298.15 K (kcal/mol): -2372.213060785
Atomization free energy at 298.15 K (kcal/mol): -2173.3523211401