Molecule SMILES: O=C1OC2CC3CNC123
Rotational constants A, B, C (GHz): 2.95634, 1.72994, 1.2956
Dipole moment mu (Debye): 4.9456
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 964.5367
Zero-point vibrational energy (Hartree): 0.126317
Internal energy at 0 K (Hartree): -437.859948
Internal energy at 298.15 K (Hartree): -437.853167
Enthalpy at 298.15 K (Hartree): -437.852223
Free energy at 298.15 K (Hartree): -437.891146
Heat capacity at 298.15 K (cal/mol K): 26.803
Atomization energy at 0 K (kcal/mol): -1609.175294474
Atomization energy at 298.15 K (kcal/mol): -1619.140764903
Atomization enthalpy at 298.15 K (kcal/mol): -1628.030684906
Atomization free energy at 298.15 K (kcal/mol): -1498.989734146