Molecule SMILES: O=CC1CCC2CCC12
Rotational constants A, B, C (GHz): 3.00954, 1.24472, 1.01517
Dipole moment mu (Debye): 3.0075
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1223.3212
Zero-point vibrational energy (Hartree): 0.184201
Internal energy at 0 K (Hartree): -387.105889
Internal energy at 298.15 K (Hartree): -387.097646
Enthalpy at 298.15 K (Hartree): -387.096702
Free energy at 298.15 K (Hartree): -387.139444
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -2048.100269722
Atomization energy at 298.15 K (kcal/mol): -2061.5923407311
Atomization enthalpy at 298.15 K (kcal/mol): -2073.447240759
Atomization free energy at 298.15 K (kcal/mol): -1906.5304742681