Molecule SMILES: OC1C2CC11COC1C2
Rotational constants A, B, C (GHz): 2.57134, 1.85032, 1.44147
Dipole moment mu (Debye): 2.0399
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 963.5994
Zero-point vibrational energy (Hartree): 0.161251
Internal energy at 0 K (Hartree): -422.951372
Internal energy at 298.15 K (Hartree): -422.944254
Enthalpy at 298.15 K (Hartree): -422.943309
Free energy at 298.15 K (Hartree): -422.982401
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1814.8062287201
Atomization energy at 298.15 K (kcal/mol): -1827.226514357
Atomization enthalpy at 298.15 K (kcal/mol): -1837.894794866
Atomization free energy at 298.15 K (kcal/mol): -1684.7662836321