Molecule SMILES: OC1C2C3N2C(=N)C13O
Rotational constants A, B, C (GHz): 2.20834, 1.9189, 1.6638
Dipole moment mu (Debye): 1.9376
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 895.237
Zero-point vibrational energy (Hartree): 0.112135
Internal energy at 0 K (Hartree): -453.872734
Internal energy at 298.15 K (Hartree): -453.865121
Enthalpy at 298.15 K (Hartree): -453.864177
Free energy at 298.15 K (Hartree): -453.904505
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1468.594453204
Atomization energy at 298.15 K (kcal/mol): -1477.148655892
Atomization enthalpy at 298.15 K (kcal/mol): -1485.44557989
Atomization free energy at 298.15 K (kcal/mol): -1365.1458295