Molecule SMILES: N=C1OCC2C3CN2C13
Rotational constants A, B, C (GHz): 3.24912, 1.7435, 1.31577
Dipole moment mu (Debye): 3.5374
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 960.756
Zero-point vibrational energy (Hartree): 0.139472
Internal energy at 0 K (Hartree): -417.946068
Internal energy at 298.15 K (Hartree): -417.939519
Enthalpy at 298.15 K (Hartree): -417.938575
Free energy at 298.15 K (Hartree): -417.977055
Heat capacity at 298.15 K (cal/mol K): 26.388
Atomization energy at 0 K (kcal/mol): -1650.9454310591
Atomization energy at 298.15 K (kcal/mol): -1661.94503632
Atomization enthalpy at 298.15 K (kcal/mol): -1671.427952328
Atomization free energy at 298.15 K (kcal/mol): -1533.889902199