Molecule SMILES: CC1CC2COCC12
Rotational constants A, B, C (GHz): 3.21154, 2.05352, 1.67069
Dipole moment mu (Debye): 1.5007
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 877.1353
Zero-point vibrational energy (Hartree): 0.179419
Internal energy at 0 K (Hartree): -349.004202
Internal energy at 298.15 K (Hartree): -348.99698
Enthalpy at 298.15 K (Hartree): -348.996036
Free energy at 298.15 K (Hartree): -349.035717
Heat capacity at 298.15 K (cal/mol K): 28.52
Atomization energy at 0 K (kcal/mol): -1888.1388129871
Atomization energy at 298.15 K (kcal/mol): -1901.3823904321
Atomization enthalpy at 298.15 K (kcal/mol): -1912.644921964
Atomization free energy at 298.15 K (kcal/mol): -1754.416017578