Molecule SMILES: O=C1C2OCC3NC2C13
Rotational constants A, B, C (GHz): 2.96625, 1.85521, 1.63016
Dipole moment mu (Debye): 2.2325
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 861.9983
Zero-point vibrational energy (Hartree): 0.127255
Internal energy at 0 K (Hartree): -437.847183
Internal energy at 298.15 K (Hartree): -437.8409
Enthalpy at 298.15 K (Hartree): -437.839956
Free energy at 298.15 K (Hartree): -437.877749
Heat capacity at 298.15 K (cal/mol K): 25.67
Atomization energy at 0 K (kcal/mol): -1601.165142089
Atomization energy at 298.15 K (kcal/mol): -1611.443112
Atomization enthalpy at 298.15 K (kcal/mol): -1620.333032003
Atomization free energy at 298.15 K (kcal/mol): -1490.582996073