Molecule SMILES: COC1CN2CC2C1C
Rotational constants A, B, C (GHz): 2.26535, 1.57936, 1.18321
Dipole moment mu (Debye): 1.7416
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1162.1778
Zero-point vibrational energy (Hartree): 0.194896
Internal energy at 0 K (Hartree): -404.322771
Internal energy at 298.15 K (Hartree): -404.313817
Enthalpy at 298.15 K (Hartree): -404.312872
Free energy at 298.15 K (Hartree): -404.356136
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -2035.248885402
Atomization energy at 298.15 K (kcal/mol): -2049.182722747
Atomization enthalpy at 298.15 K (kcal/mol): -2061.629991271
Atomization free energy at 298.15 K (kcal/mol): -1886.5662754331