Molecule SMILES: Cc1c(onn1)N(=O)=O
Rotational constants A, B, C (GHz): 2.80757, 1.66585, 1.05227
Dipole moment mu (Debye): 2.5962
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.3079
LUMO energy (Hartree): -0.1228
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1021.545
Zero-point vibrational energy (Hartree): 0.075468
Internal energy at 0 K (Hartree): -505.828453
Internal energy at 298.15 K (Hartree): -505.820734
Enthalpy at 298.15 K (Hartree): -505.81979
Free energy at 298.15 K (Hartree): -505.86206
Heat capacity at 298.15 K (cal/mol K): 26.31
Atomization energy at 0 K (kcal/mol): -1155.870322982
Atomization energy at 298.15 K (kcal/mol): -1161.691096466
Atomization enthalpy at 298.15 K (kcal/mol): -1168.2090324491
Atomization free energy at 298.15 K (kcal/mol): -1073.066117869