Molecule SMILES: CCC1C2C3C2C1C3C
Rotational constants A, B, C (GHz): 2.74851, 1.32243, 1.06586
Dipole moment mu (Debye): 0.1981
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1260.2606
Zero-point vibrational energy (Hartree): 0.206355
Internal energy at 0 K (Hartree): -351.112726
Internal energy at 298.15 K (Hartree): -351.104039
Enthalpy at 298.15 K (Hartree): -351.103094
Free energy at 298.15 K (Hartree): -351.145903
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -2188.7237816041
Atomization energy at 298.15 K (kcal/mol): -2203.7149716141
Atomization enthalpy at 298.15 K (kcal/mol): -2216.755236143
Atomization free energy at 298.15 K (kcal/mol): -2033.801849648