Molecule SMILES: CC12C3CN1C(=N)C2O3
Rotational constants A, B, C (GHz): 2.5833, 1.77501, 1.63476
Dipole moment mu (Debye): 3.2109
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 928.582
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -417.941476
Internal energy at 298.15 K (Hartree): -417.934228
Enthalpy at 298.15 K (Hartree): -417.933284
Free energy at 298.15 K (Hartree): -417.97288
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1648.0639097311
Atomization energy at 298.15 K (kcal/mol): -1658.6248862011
Atomization enthalpy at 298.15 K (kcal/mol): -1668.1078022091
Atomization free energy at 298.15 K (kcal/mol): -1531.270052124