Molecule SMILES: CC1CCCC1CC=O
Rotational constants A, B, C (GHz): 2.44213, 1.1143, 0.8831
Dipole moment mu (Debye): 2.8311
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1405.7886
Zero-point vibrational energy (Hartree): 0.205656
Internal energy at 0 K (Hartree): -388.322156
Internal energy at 298.15 K (Hartree): -388.312312
Enthalpy at 298.15 K (Hartree): -388.311368
Free energy at 298.15 K (Hartree): -388.358148
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -2183.4671387111
Atomization energy at 298.15 K (kcal/mol): -2197.7316732991
Atomization enthalpy at 298.15 K (kcal/mol): -2210.772565337
Atomization free energy at 298.15 K (kcal/mol): -2030.0556209181