Molecule SMILES: Cc1c(nco1)C(=O)N
Rotational constants A, B, C (GHz): 2.73857, 1.54973, 0.99582
Dipole moment mu (Debye): 2.2774
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1115.4614
Zero-point vibrational energy (Hartree): 0.113307
Internal energy at 0 K (Hartree): -454.027835
Internal energy at 298.15 K (Hartree): -454.019458
Enthalpy at 298.15 K (Hartree): -454.018514
Free energy at 298.15 K (Hartree): -454.061082
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1565.921726613
Atomization energy at 298.15 K (kcal/mol): -1573.996512425
Atomization enthalpy at 298.15 K (kcal/mol): -1582.293436423
Atomization free energy at 298.15 K (kcal/mol): -1463.399306193