Molecule SMILES: CCCCCCC1CC1
Rotational constants A, B, C (GHz): 7.03884, 0.41809, 0.40976
Dipole moment mu (Debye): 0.1008
Isotropic polarizability alpha (Bohr^3): 98.07
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3604
Electronic spatial extent r2 (Bohr^2): 2792.9502
Zero-point vibrational energy (Hartree): 0.251263
Internal energy at 0 K (Hartree): -353.55929
Internal energy at 298.15 K (Hartree): -353.547977
Enthalpy at 298.15 K (Hartree): -353.547033
Free energy at 298.15 K (Hartree): -353.597231
Heat capacity at 298.15 K (cal/mol K): 40.84
Atomization energy at 0 K (kcal/mol): -2468.261470852
Atomization energy at 298.15 K (kcal/mol): -2485.1590332041
Atomization enthalpy at 298.15 K (kcal/mol): -2500.571909262
Atomization free energy at 298.15 K (kcal/mol): -2289.5870682281