Molecule SMILES: N=C1C2OC2C2CN12
Rotational constants A, B, C (GHz): 3.33303, 2.71531, 1.83239
Dipole moment mu (Debye): 2.7389
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 717.3899
Zero-point vibrational energy (Hartree): 0.109232
Internal energy at 0 K (Hartree): -378.674235
Internal energy at 298.15 K (Hartree): -378.668404
Enthalpy at 298.15 K (Hartree): -378.66746
Free energy at 298.15 K (Hartree): -378.704015
Heat capacity at 298.15 K (cal/mol K): 23.231
Atomization energy at 0 K (kcal/mol): -1384.558447924
Atomization energy at 298.15 K (kcal/mol): -1393.342318906
Atomization enthalpy at 298.15 K (kcal/mol): -1401.046874408
Atomization free energy at 298.15 K (kcal/mol): -1289.243595878