Molecule SMILES: CCC1CCCCCC1
Rotational constants A, B, C (GHz): 2.55068, 1.06886, 0.83356
Dipole moment mu (Debye): 0.0459
Isotropic polarizability alpha (Bohr^3): 95.55
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3713
Electronic spatial extent r2 (Bohr^2): 1535.9123
Zero-point vibrational energy (Hartree): 0.254668
Internal energy at 0 K (Hartree): -353.58337
Internal energy at 298.15 K (Hartree): -353.573478
Enthalpy at 298.15 K (Hartree): -353.572534
Free energy at 298.15 K (Hartree): -353.618077
Heat capacity at 298.15 K (cal/mol K): 38.412
Atomization energy at 0 K (kcal/mol): -2483.371887572
Atomization energy at 298.15 K (kcal/mol): -2501.1611402131
Atomization enthalpy at 298.15 K (kcal/mol): -2516.574016271
Atomization free energy at 298.15 K (kcal/mol): -2302.6681208421