Molecule SMILES: O=C1CC23COC2C1N3
Rotational constants A, B, C (GHz): 3.3656, 1.53982, 1.41672
Dipole moment mu (Debye): 3.6282
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 939.1199
Zero-point vibrational energy (Hartree): 0.124771
Internal energy at 0 K (Hartree): -437.756565
Internal energy at 298.15 K (Hartree): -437.749875
Enthalpy at 298.15 K (Hartree): -437.748931
Free energy at 298.15 K (Hartree): -437.787466
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1544.3015315271
Atomization energy at 298.15 K (kcal/mol): -1554.324105275
Atomization enthalpy at 298.15 K (kcal/mol): -1563.2140252781
Atomization free energy at 298.15 K (kcal/mol): -1433.9296010261