Molecule SMILES: N=C1OC2C3NC2C13
Rotational constants A, B, C (GHz): 5.58877, 1.95788, 1.73178
Dipole moment mu (Debye): 1.4528
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 741.7266
Zero-point vibrational energy (Hartree): 0.110277
Internal energy at 0 K (Hartree): -378.660274
Internal energy at 298.15 K (Hartree): -378.654869
Enthalpy at 298.15 K (Hartree): -378.653925
Free energy at 298.15 K (Hartree): -378.689645
Heat capacity at 298.15 K (cal/mol K): 22.093
Atomization energy at 0 K (kcal/mol): -1375.797794775
Atomization energy at 298.15 K (kcal/mol): -1384.848984591
Atomization enthalpy at 298.15 K (kcal/mol): -1392.553540093
Atomization free energy at 298.15 K (kcal/mol): -1280.226291548