Molecule SMILES: Cc1c(nco1)N(=O)=O
Rotational constants A, B, C (GHz): 2.82298, 1.64723, 1.04692
Dipole moment mu (Debye): 4.9194
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1039.1317
Zero-point vibrational energy (Hartree): 0.088671
Internal energy at 0 K (Hartree): -489.835631
Internal energy at 298.15 K (Hartree): -489.827856
Enthalpy at 298.15 K (Hartree): -489.826912
Free energy at 298.15 K (Hartree): -489.872579
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1308.978753928
Atomization energy at 298.15 K (kcal/mol): -1315.653567161
Atomization enthalpy at 298.15 K (kcal/mol): -1322.7644991491
Atomization free energy at 298.15 K (kcal/mol): -1221.893682417