Molecule SMILES: CC1(CO)CC2CC1C2
Rotational constants A, B, C (GHz): 2.90781, 1.33537, 1.21503
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1156.7071
Zero-point vibrational energy (Hartree): 0.207401
Internal energy at 0 K (Hartree): -388.277704
Internal energy at 298.15 K (Hartree): -388.269054
Enthalpy at 298.15 K (Hartree): -388.26811
Free energy at 298.15 K (Hartree): -388.310408
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -2155.5731086431
Atomization energy at 298.15 K (kcal/mol): -2170.586888977
Atomization enthalpy at 298.15 K (kcal/mol): -2183.627781015
Atomization free energy at 298.15 K (kcal/mol): -2000.098341258