Molecule SMILES: C1CC2C1C1COC21
Rotational constants A, B, C (GHz): 3.70169, 2.15758, 2.03982
Dipole moment mu (Debye): 1.6764
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 767.5698
Zero-point vibrational energy (Hartree): 0.156185
Internal energy at 0 K (Hartree): -347.74423
Internal energy at 298.15 K (Hartree): -347.737987
Enthalpy at 298.15 K (Hartree): -347.737043
Free energy at 298.15 K (Hartree): -347.774709
Heat capacity at 298.15 K (cal/mol K): 25.304
Atomization energy at 0 K (kcal/mol): -1725.3466631531
Atomization energy at 298.15 K (kcal/mol): -1737.427466421
Atomization enthalpy at 298.15 K (kcal/mol): -1747.504005943
Atomization free energy at 298.15 K (kcal/mol): -1604.344730192