Molecule SMILES: c1c(c(no1)N)OC=O
Rotational constants A, B, C (GHz): 3.38883, 1.13357, 0.88125
Dipole moment mu (Debye): 0.6824
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1208.8554
Zero-point vibrational energy (Hartree): 0.088793
Internal energy at 0 K (Hartree): -489.882563
Internal energy at 298.15 K (Hartree): -489.874619
Enthalpy at 298.15 K (Hartree): -489.873675
Free energy at 298.15 K (Hartree): -489.916121
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1338.429006316
Atomization energy at 298.15 K (kcal/mol): -1344.997770528
Atomization enthalpy at 298.15 K (kcal/mol): -1352.108702516
Atomization free energy at 298.15 K (kcal/mol): -1249.216679295