Molecule SMILES: C1C2CC1CCCCC2
Rotational constants A, B, C (GHz): 1.93827, 1.89051, 1.20376
Dipole moment mu (Debye): 0.0548
Isotropic polarizability alpha (Bohr^3): 90.76
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1171.3752
Zero-point vibrational energy (Hartree): 0.233404
Internal energy at 0 K (Hartree): -352.35746
Internal energy at 298.15 K (Hartree): -352.349307
Enthalpy at 298.15 K (Hartree): -352.348363
Free energy at 298.15 K (Hartree): -352.389525
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -2341.953949296
Atomization energy at 298.15 K (kcal/mol): -2359.0573346001
Atomization enthalpy at 298.15 K (kcal/mol): -2373.284218648
Atomization free energy at 298.15 K (kcal/mol): -2172.96326556