Molecule SMILES: CCC12CCC1(O)CC2
Rotational constants A, B, C (GHz): 2.36569, 1.30541, 1.28626
Dipole moment mu (Debye): 1.1367
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1199.8104
Zero-point vibrational energy (Hartree): 0.204741
Internal energy at 0 K (Hartree): -388.274948
Internal energy at 298.15 K (Hartree): -388.265216
Enthalpy at 298.15 K (Hartree): -388.264272
Free energy at 298.15 K (Hartree): -388.310026
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -2153.8436938391
Atomization energy at 298.15 K (kcal/mol): -2168.1785094351
Atomization enthalpy at 298.15 K (kcal/mol): -2181.219401473
Atomization free energy at 298.15 K (kcal/mol): -1999.8586328201