Molecule SMILES: CCC1CCCC(C)C1
Rotational constants A, B, C (GHz): 2.80736, 0.97072, 0.7689
Dipole moment mu (Debye): 0.0818
Isotropic polarizability alpha (Bohr^3): 96.42
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3698
Electronic spatial extent r2 (Bohr^2): 1627.4463
Zero-point vibrational energy (Hartree): 0.253798
Internal energy at 0 K (Hartree): -353.597829
Internal energy at 298.15 K (Hartree): -353.58782
Enthalpy at 298.15 K (Hartree): -353.586876
Free energy at 298.15 K (Hartree): -353.632347
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -2492.445040203
Atomization energy at 298.15 K (kcal/mol): -2510.1608742911
Atomization enthalpy at 298.15 K (kcal/mol): -2525.573750349
Atomization free energy at 298.15 K (kcal/mol): -2311.622674272