Molecule SMILES: c1(c(=O)onc(n1)O)N
Rotational constants A, B, C (GHz): 3.2637, 1.50663, 1.03079
Dipole moment mu (Debye): 3.0429
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1033.3517
Zero-point vibrational energy (Hartree): 0.078296
Internal energy at 0 K (Hartree): -505.964512
Internal energy at 298.15 K (Hartree): -505.957209
Enthalpy at 298.15 K (Hartree): -505.956265
Free energy at 298.15 K (Hartree): -505.996271
Heat capacity at 298.15 K (cal/mol K): 27.567
Atomization energy at 0 K (kcal/mol): -1241.248570013
Atomization energy at 298.15 K (kcal/mol): -1247.330387241
Atomization enthalpy at 298.15 K (kcal/mol): -1253.848323224
Atomization free energy at 298.15 K (kcal/mol): -1157.284728268