Molecule SMILES: CCC1C2C3CC2C13C
Rotational constants A, B, C (GHz): 2.99918, 1.2593, 1.0444
Dipole moment mu (Debye): 0.2568
Isotropic polarizability alpha (Bohr^3): 90.45
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3673
Electronic spatial extent r2 (Bohr^2): 1277.9284
Zero-point vibrational energy (Hartree): 0.205487
Internal energy at 0 K (Hartree): -351.093523
Internal energy at 298.15 K (Hartree): -351.084671
Enthalpy at 298.15 K (Hartree): -351.083727
Free energy at 298.15 K (Hartree): -351.126819
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -2176.673726277
Atomization energy at 298.15 K (kcal/mol): -2191.5613773021
Atomization enthalpy at 298.15 K (kcal/mol): -2204.60226934
Atomization free energy at 298.15 K (kcal/mol): -2021.8264678921