Molecule SMILES: CC1CCCCC1C
Rotational constants A, B, C (GHz): 2.61912, 1.88829, 1.35501
Dipole moment mu (Debye): 0.0798
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.361
Electronic spatial extent r2 (Bohr^2): 1053.5916
Zero-point vibrational energy (Hartree): 0.22559
Internal energy at 0 K (Hartree): -314.305264
Internal energy at 298.15 K (Hartree): -314.296681
Enthalpy at 298.15 K (Hartree): -314.295737
Free energy at 298.15 K (Hartree): -314.337521
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -2213.0485404801
Atomization energy at 298.15 K (kcal/mol): -2228.992916661
Atomization enthalpy at 298.15 K (kcal/mol): -2242.627432213
Atomization free energy at 298.15 K (kcal/mol): -2053.305456877