Molecule SMILES: CC12CCCCC1C2O
Rotational constants A, B, C (GHz): 2.07331, 1.57301, 1.36654
Dipole moment mu (Debye): 1.2517
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1136.4546
Zero-point vibrational energy (Hartree): 0.207357
Internal energy at 0 K (Hartree): -388.297408
Internal energy at 298.15 K (Hartree): -388.288454
Enthalpy at 298.15 K (Hartree): -388.28751
Free energy at 298.15 K (Hartree): -388.330272
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -2167.9375459791
Atomization energy at 298.15 K (kcal/mol): -2182.7605635771
Atomization enthalpy at 298.15 K (kcal/mol): -2195.801455615
Atomization free energy at 298.15 K (kcal/mol): -2012.5631800341