Molecule SMILES: CC12OC1CC1CC21O
Rotational constants A, B, C (GHz): 2.18499, 2.07331, 1.37575
Dipole moment mu (Debye): 0.7123
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 996.9396
Zero-point vibrational energy (Hartree): 0.158672
Internal energy at 0 K (Hartree): -423.006508
Internal energy at 298.15 K (Hartree): -422.998396
Enthalpy at 298.15 K (Hartree): -422.997452
Free energy at 298.15 K (Hartree): -423.038427
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1849.4045649441
Atomization energy at 298.15 K (kcal/mol): -1861.2011066351
Atomization enthalpy at 298.15 K (kcal/mol): -1871.870014653
Atomization free energy at 298.15 K (kcal/mol): -1719.923102866