Molecule SMILES: CCC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 3.49719, 1.06262, 1.01073
Dipole moment mu (Debye): 0.1702
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1337.1337
Zero-point vibrational energy (Hartree): 0.206902
Internal energy at 0 K (Hartree): -351.106999
Internal energy at 298.15 K (Hartree): -351.098564
Enthalpy at 298.15 K (Hartree): -351.09762
Free energy at 298.15 K (Hartree): -351.13996
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -2185.130037561
Atomization energy at 298.15 K (kcal/mol): -2200.2793598391
Atomization enthalpy at 298.15 K (kcal/mol): -2213.320251877
Atomization free energy at 298.15 K (kcal/mol): -2030.072563661