Molecule SMILES: O=C1OC2C3CC12NC3
Rotational constants A, B, C (GHz): 3.61148, 1.51092, 1.47245
Dipole moment mu (Debye): 5.1303
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 929.0739
Zero-point vibrational energy (Hartree): 0.126143
Internal energy at 0 K (Hartree): -437.79267
Internal energy at 298.15 K (Hartree): -437.78614
Enthalpy at 298.15 K (Hartree): -437.785196
Free energy at 298.15 K (Hartree): -437.823403
Heat capacity at 298.15 K (cal/mol K): 26.733
Atomization energy at 0 K (kcal/mol): -1566.9577439721
Atomization energy at 298.15 K (kcal/mol): -1577.08071916
Atomization enthalpy at 298.15 K (kcal/mol): -1585.970639163
Atomization free energy at 298.15 K (kcal/mol): -1456.480391959