Molecule SMILES: O=CCC1CC2CCC12
Rotational constants A, B, C (GHz): 3.76358, 0.91459, 0.87459
Dipole moment mu (Debye): 2.8473
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1405.7574
Zero-point vibrational energy (Hartree): 0.18252
Internal energy at 0 K (Hartree): -387.072643
Internal energy at 298.15 K (Hartree): -387.063942
Enthalpy at 298.15 K (Hartree): -387.062998
Free energy at 298.15 K (Hartree): -387.107337
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -2027.2381055081
Atomization energy at 298.15 K (kcal/mol): -2040.442777395
Atomization enthalpy at 298.15 K (kcal/mol): -2052.297677423
Atomization free energy at 298.15 K (kcal/mol): -1886.383042805