Molecule SMILES: CCC1OCCC2NC12
Rotational constants A, B, C (GHz): 2.93427, 1.29674, 1.00079
Dipole moment mu (Debye): 2.4375
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1266.1432
Zero-point vibrational energy (Hartree): 0.196175
Internal energy at 0 K (Hartree): -404.33567
Internal energy at 298.15 K (Hartree): -404.327041
Enthalpy at 298.15 K (Hartree): -404.326097
Free energy at 298.15 K (Hartree): -404.368943
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -2043.3431239931
Atomization energy at 298.15 K (kcal/mol): -2057.480901763
Atomization enthalpy at 298.15 K (kcal/mol): -2069.928797796
Atomization free energy at 298.15 K (kcal/mol): -1894.602783196