Molecule SMILES: N=C1OC2CN3C2C13
Rotational constants A, B, C (GHz): 4.40043, 2.28395, 1.93855
Dipole moment mu (Debye): 3.0154
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 702.75
Zero-point vibrational energy (Hartree): 0.110023
Internal energy at 0 K (Hartree): -378.682095
Internal energy at 298.15 K (Hartree): -378.676583
Enthalpy at 298.15 K (Hartree): -378.675639
Free energy at 298.15 K (Hartree): -378.711569
Heat capacity at 298.15 K (cal/mol K): 22.304
Atomization energy at 0 K (kcal/mol): -1389.490668664
Atomization energy at 298.15 K (kcal/mol): -1398.474715017
Atomization enthalpy at 298.15 K (kcal/mol): -1406.179270519
Atomization free energy at 298.15 K (kcal/mol): -1293.983798864