Molecule SMILES: O=CCC12NC3C1OC23
Rotational constants A, B, C (GHz): 3.95915, 1.1135, 1.01061
Dipole moment mu (Debye): 1.8852
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1161.1532
Zero-point vibrational energy (Hartree): 0.122634
Internal energy at 0 K (Hartree): -437.76938
Internal energy at 298.15 K (Hartree): -437.761767
Enthalpy at 298.15 K (Hartree): -437.760823
Free energy at 298.15 K (Hartree): -437.802559
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1552.3430593621
Atomization energy at 298.15 K (kcal/mol): -1561.7864423031
Atomization enthalpy at 298.15 K (kcal/mol): -1570.676362306
Atomization free energy at 298.15 K (kcal/mol): -1443.400594363