Molecule SMILES: N=C1OC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.54183, 1.91652, 1.50043
Dipole moment mu (Debye): 3.503
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 854.6273
Zero-point vibrational energy (Hartree): 0.115399
Internal energy at 0 K (Hartree): -416.738534
Internal energy at 298.15 K (Hartree): -416.732612
Enthalpy at 298.15 K (Hartree): -416.731668
Free energy at 298.15 K (Hartree): -416.768692
Heat capacity at 298.15 K (cal/mol K): 24.748
Atomization energy at 0 K (kcal/mol): -1521.0585981671
Atomization energy at 298.15 K (kcal/mol): -1530.674546083
Atomization enthalpy at 298.15 K (kcal/mol): -1538.971470081
Atomization free energy at 298.15 K (kcal/mol): -1416.853826118