Molecule SMILES: C1C2CC1C1CCCC21
Rotational constants A, B, C (GHz): 3.2777, 1.52967, 1.33963
Dipole moment mu (Debye): 0.0628
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3743
Electronic spatial extent r2 (Bohr^2): 1066.3702
Zero-point vibrational energy (Hartree): 0.211326
Internal energy at 0 K (Hartree): -351.165382
Internal energy at 298.15 K (Hartree): -351.158549
Enthalpy at 298.15 K (Hartree): -351.157605
Free energy at 298.15 K (Hartree): -351.196218
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -2221.7658955081
Atomization energy at 298.15 K (kcal/mol): -2237.9204872041
Atomization enthalpy at 298.15 K (kcal/mol): -2250.961379242
Atomization free energy at 298.15 K (kcal/mol): -2065.374964983