Molecule SMILES: c1c(c(oc1N)C=O)N
Rotational constants A, B, C (GHz): 2.32139, 1.49035, 0.90894
Dipole moment mu (Debye): 6.3231
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1203.8735
Zero-point vibrational energy (Hartree): 0.113047
Internal energy at 0 K (Hartree): -453.988313
Internal energy at 298.15 K (Hartree): -453.979898
Enthalpy at 298.15 K (Hartree): -453.978954
Free energy at 298.15 K (Hartree): -454.02105
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1541.121315915
Atomization energy at 298.15 K (kcal/mol): -1549.172256385
Atomization enthalpy at 298.15 K (kcal/mol): -1557.469180383
Atomization free energy at 298.15 K (kcal/mol): -1438.278865905