Molecule SMILES: O=C1OC2C3NC3CC12
Rotational constants A, B, C (GHz): 3.11351, 1.64517, 1.468
Dipole moment mu (Debye): 5.5291
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 922.895
Zero-point vibrational energy (Hartree): 0.127208
Internal energy at 0 K (Hartree): -437.89329
Internal energy at 298.15 K (Hartree): -437.886756
Enthalpy at 298.15 K (Hartree): -437.885812
Free energy at 298.15 K (Hartree): -437.924331
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1630.097699552
Atomization energy at 298.15 K (kcal/mol): -1640.218164704
Atomization enthalpy at 298.15 K (kcal/mol): -1649.108084707
Atomization free energy at 298.15 K (kcal/mol): -1519.813620311