Molecule SMILES: c1c(c(ncn1)O)C=O
Rotational constants A, B, C (GHz): 2.73427, 1.6047, 1.01123
Dipole moment mu (Debye): 3.0983
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1061.8265
Zero-point vibrational energy (Hartree): 0.091272
Internal energy at 0 K (Hartree): -452.820433
Internal energy at 298.15 K (Hartree): -452.813346
Enthalpy at 298.15 K (Hartree): -452.812402
Free energy at 298.15 K (Hartree): -452.852297
Heat capacity at 298.15 K (cal/mol K): 25.892
Atomization energy at 0 K (kcal/mol): -1436.117724909
Atomization energy at 298.15 K (kcal/mol): -1443.224891843
Atomization enthalpy at 298.15 K (kcal/mol): -1450.335823831
Atomization free energy at 298.15 K (kcal/mol): -1346.098421314