Molecule SMILES: C1OC11CCCC2NC12
Rotational constants A, B, C (GHz): 2.72094, 1.60011, 1.22016
Dipole moment mu (Debye): 1.3694
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1075.767
Zero-point vibrational energy (Hartree): 0.173599
Internal energy at 0 K (Hartree): -403.120657
Internal energy at 298.15 K (Hartree): -403.11308
Enthalpy at 298.15 K (Hartree): -403.112136
Free energy at 298.15 K (Hartree): -403.15256
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1908.7631512901
Atomization energy at 298.15 K (kcal/mol): -1921.7839630401
Atomization enthalpy at 298.15 K (kcal/mol): -1933.045867063
Atomization free energy at 298.15 K (kcal/mol): -1772.5340849351