Molecule SMILES: O=CNC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.14477, 0.92593, 0.89268
Dipole moment mu (Debye): 2.427
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1266.734
Zero-point vibrational energy (Hartree): 0.124335
Internal energy at 0 K (Hartree): -437.805229
Internal energy at 298.15 K (Hartree): -437.79786
Enthalpy at 298.15 K (Hartree): -437.796916
Free energy at 298.15 K (Hartree): -437.83819
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1574.838629503
Atomization energy at 298.15 K (kcal/mol): -1584.43512464
Atomization enthalpy at 298.15 K (kcal/mol): -1593.325044643
Atomization free energy at 298.15 K (kcal/mol): -1465.759367542