Molecule SMILES: C1C2C3OCCCN2C13
Rotational constants A, B, C (GHz): 3.00158, 1.75859, 1.33008
Dipole moment mu (Debye): 0.5537
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1003.4255
Zero-point vibrational energy (Hartree): 0.173878
Internal energy at 0 K (Hartree): -403.068292
Internal energy at 298.15 K (Hartree): -403.061357
Enthalpy at 298.15 K (Hartree): -403.060413
Free energy at 298.15 K (Hartree): -403.099334
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1875.9036425051
Atomization energy at 298.15 K (kcal/mol): -1889.327315033
Atomization enthalpy at 298.15 K (kcal/mol): -1900.589219056
Atomization free energy at 298.15 K (kcal/mol): -1739.134290901