Molecule SMILES: O=C1NC2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.86819, 1.86644, 1.62457
Dipole moment mu (Debye): 4.7881
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 818.9193
Zero-point vibrational energy (Hartree): 0.116121
Internal energy at 0 K (Hartree): -416.773777
Internal energy at 298.15 K (Hartree): -416.768075
Enthalpy at 298.15 K (Hartree): -416.767131
Free energy at 298.15 K (Hartree): -416.80367
Heat capacity at 298.15 K (cal/mol K): 24.17
Atomization energy at 0 K (kcal/mol): -1543.173897854
Atomization energy at 298.15 K (kcal/mol): -1552.9278977501
Atomization enthalpy at 298.15 K (kcal/mol): -1561.224821748
Atomization free energy at 298.15 K (kcal/mol): -1438.8028359201