Molecule SMILES: CCC1CC2CCC12O
Rotational constants A, B, C (GHz): 2.60396, 1.18656, 1.05931
Dipole moment mu (Debye): 1.277
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1302.6104
Zero-point vibrational energy (Hartree): 0.205167
Internal energy at 0 K (Hartree): -388.270775
Internal energy at 298.15 K (Hartree): -388.261227
Enthalpy at 298.15 K (Hartree): -388.260282
Free energy at 298.15 K (Hartree): -388.305251
Heat capacity at 298.15 K (cal/mol K): 36.551
Atomization energy at 0 K (kcal/mol): -2151.2250987821
Atomization energy at 298.15 K (kcal/mol): -2165.6753760341
Atomization enthalpy at 298.15 K (kcal/mol): -2178.715640563
Atomization free energy at 298.15 K (kcal/mol): -1996.8622773451