Molecule SMILES: O=C1CCC2CCC2C1
Rotational constants A, B, C (GHz): 3.20268, 1.29521, 1.01034
Dipole moment mu (Debye): 3.0228
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1207.192
Zero-point vibrational energy (Hartree): 0.184631
Internal energy at 0 K (Hartree): -387.11894
Internal energy at 298.15 K (Hartree): -387.110928
Enthalpy at 298.15 K (Hartree): -387.109984
Free energy at 298.15 K (Hartree): -387.152048
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -2056.2898896811
Atomization energy at 298.15 K (kcal/mol): -2069.9269152691
Atomization enthalpy at 298.15 K (kcal/mol): -2081.781815297
Atomization free energy at 298.15 K (kcal/mol): -1914.439597704