Molecule SMILES: N=C1OC=C2OCCN12
Rotational constants A, B, C (GHz): 3.3525, 1.66731, 1.1337
Dipole moment mu (Debye): 3.0958
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1004.42
Zero-point vibrational energy (Hartree): 0.11512
Internal energy at 0 K (Hartree): -453.954078
Internal energy at 298.15 K (Hartree): -453.946991
Enthalpy at 298.15 K (Hartree): -453.946047
Free energy at 298.15 K (Hartree): -453.985872
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1519.6385453
Atomization energy at 298.15 K (kcal/mol): -1528.5228177221
Atomization enthalpy at 298.15 K (kcal/mol): -1536.81974172
Atomization free energy at 298.15 K (kcal/mol): -1416.204354303