Molecule SMILES: CCC1CC2C(C)C2O1
Rotational constants A, B, C (GHz): 3.02749, 1.10327, 1.04964
Dipole moment mu (Debye): 1.2594
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1321.1371
Zero-point vibrational energy (Hartree): 0.206067
Internal energy at 0 K (Hartree): -388.290871
Internal energy at 298.15 K (Hartree): -388.281588
Enthalpy at 298.15 K (Hartree): -388.280644
Free energy at 298.15 K (Hartree): -388.324976
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -2163.835519646
Atomization energy at 298.15 K (kcal/mol): -2178.4520867831
Atomization enthalpy at 298.15 K (kcal/mol): -2191.492978821
Atomization free energy at 298.15 K (kcal/mol): -2009.2398923701