Molecule SMILES: c1conc1OC(=O)N
Rotational constants A, B, C (GHz): 5.18864, 1.04769, 0.87248
Dipole moment mu (Debye): 2.4258
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1213.2555
Zero-point vibrational energy (Hartree): 0.089384
Internal energy at 0 K (Hartree): -489.911544
Internal energy at 298.15 K (Hartree): -489.903671
Enthalpy at 298.15 K (Hartree): -489.902727
Free energy at 298.15 K (Hartree): -489.945638
Heat capacity at 298.15 K (cal/mol K): 27.763
Atomization energy at 0 K (kcal/mol): -1356.614844645
Atomization energy at 298.15 K (kcal/mol): -1363.228161996
Atomization enthalpy at 298.15 K (kcal/mol): -1370.339093984
Atomization free energy at 298.15 K (kcal/mol): -1267.738862448