Molecule SMILES: CC12CCC1CCC2O
Rotational constants A, B, C (GHz): 2.01755, 1.76121, 1.34451
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1108.9352
Zero-point vibrational energy (Hartree): 0.206872
Internal energy at 0 K (Hartree): -388.301217
Internal energy at 298.15 K (Hartree): -388.292367
Enthalpy at 298.15 K (Hartree): -388.291422
Free energy at 298.15 K (Hartree): -388.334167
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2170.3277277601
Atomization energy at 298.15 K (kcal/mol): -2185.2160062941
Atomization enthalpy at 298.15 K (kcal/mol): -2198.256270823
Atomization free energy at 298.15 K (kcal/mol): -2015.0073275891