Molecule SMILES: c1c(c(no1)O)C(=O)N
Rotational constants A, B, C (GHz): 2.93748, 1.53163, 1.00672
Dipole moment mu (Debye): 6.369
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1062.8593
Zero-point vibrational energy (Hartree): 0.089684
Internal energy at 0 K (Hartree): -489.916815
Internal energy at 298.15 K (Hartree): -489.908958
Enthalpy at 298.15 K (Hartree): -489.908014
Free energy at 298.15 K (Hartree): -489.950331
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1359.922444584
Atomization energy at 298.15 K (kcal/mol): -1366.545802079
Atomization enthalpy at 298.15 K (kcal/mol): -1373.656734067
Atomization free energy at 298.15 K (kcal/mol): -1270.683762185