Molecule SMILES: O=C1OC2=NCC3C2N13
Rotational constants A, B, C (GHz): 3.5134, 1.83133, 1.58722
Dipole moment mu (Debye): 5.0573
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 823.0558
Zero-point vibrational energy (Hartree): 0.090288
Internal energy at 0 K (Hartree): -452.685572
Internal energy at 298.15 K (Hartree): -452.679585
Enthalpy at 298.15 K (Hartree): -452.678641
Free energy at 298.15 K (Hartree): -452.715901
Heat capacity at 298.15 K (cal/mol K): 23.871
Atomization energy at 0 K (kcal/mol): -1351.49123366
Atomization energy at 298.15 K (kcal/mol): -1359.288660494
Atomization enthalpy at 298.15 K (kcal/mol): -1366.3995924821
Atomization free energy at 298.15 K (kcal/mol): -1260.50870375