Molecule SMILES: CC1CN2C1C21COC1
Rotational constants A, B, C (GHz): 4.33742, 1.04497, 1.02853
Dipole moment mu (Debye): 2.3778
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1256.705
Zero-point vibrational energy (Hartree): 0.171095
Internal energy at 0 K (Hartree): -403.076147
Internal energy at 298.15 K (Hartree): -403.067897
Enthalpy at 298.15 K (Hartree): -403.066953
Free energy at 298.15 K (Hartree): -403.109049
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1880.8327257
Atomization energy at 298.15 K (kcal/mol): -1893.4312238931
Atomization enthalpy at 298.15 K (kcal/mol): -1904.693127916
Atomization free energy at 298.15 K (kcal/mol): -1745.2305408361