Molecule SMILES: c1c(c(on1)N)OC=O
Rotational constants A, B, C (GHz): 3.41454, 1.12954, 0.88503
Dipole moment mu (Debye): 2.3421
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1206.9332
Zero-point vibrational energy (Hartree): 0.08858
Internal energy at 0 K (Hartree): -489.884132
Internal energy at 298.15 K (Hartree): -489.876115
Enthalpy at 298.15 K (Hartree): -489.875171
Free energy at 298.15 K (Hartree): -489.917717
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1339.4135679371
Atomization energy at 298.15 K (kcal/mol): -1345.936523992
Atomization enthalpy at 298.15 K (kcal/mol): -1353.04745598
Atomization free energy at 298.15 K (kcal/mol): -1250.218183659