Molecule SMILES: CC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.70825, 2.21158, 1.65166
Dipole moment mu (Debye): 0.1109
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3513
Electronic spatial extent r2 (Bohr^2): 920.4599
Zero-point vibrational energy (Hartree): 0.202464
Internal energy at 0 K (Hartree): -313.083178
Internal energy at 298.15 K (Hartree): -313.075487
Enthalpy at 298.15 K (Hartree): -313.074543
Free energy at 298.15 K (Hartree): -313.114878
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -2074.03019662
Atomization energy at 298.15 K (kcal/mol): -2088.7572053411
Atomization enthalpy at 298.15 K (kcal/mol): -2101.205728883
Atomization free energy at 298.15 K (kcal/mol): -1927.308552276