Molecule SMILES: CCOC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.18936, 0.93519, 0.90774
Dipole moment mu (Debye): 0.8588
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1433.0153
Zero-point vibrational energy (Hartree): 0.207391
Internal energy at 0 K (Hartree): -388.280038
Internal energy at 298.15 K (Hartree): -388.271435
Enthalpy at 298.15 K (Hartree): -388.270491
Free energy at 298.15 K (Hartree): -388.313734
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -2157.037714649
Atomization energy at 298.15 K (kcal/mol): -2172.080987906
Atomization enthalpy at 298.15 K (kcal/mol): -2185.121879944
Atomization free energy at 298.15 K (kcal/mol): -2002.185436192