Molecule SMILES: CC12CCCC1C2CO
Rotational constants A, B, C (GHz): 2.15111, 1.37588, 1.09149
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1256.5568
Zero-point vibrational energy (Hartree): 0.20692
Internal energy at 0 K (Hartree): -388.291197
Internal energy at 298.15 K (Hartree): -388.281767
Enthalpy at 298.15 K (Hartree): -388.280823
Free energy at 298.15 K (Hartree): -388.325357
Heat capacity at 298.15 K (cal/mol K): 36.039
Atomization energy at 0 K (kcal/mol): -2164.0400875801
Atomization energy at 298.15 K (kcal/mol): -2178.5644108941
Atomization enthalpy at 298.15 K (kcal/mol): -2191.605302932
Atomization free energy at 298.15 K (kcal/mol): -2009.4789732991