Molecule SMILES: Cc1c(nco1)NC=O
Rotational constants A, B, C (GHz): 3.14609, 1.36727, 0.95917
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1145.38
Zero-point vibrational energy (Hartree): 0.113635
Internal energy at 0 K (Hartree): -454.009196
Internal energy at 298.15 K (Hartree): -454.001093
Enthalpy at 298.15 K (Hartree): -454.000148
Free energy at 298.15 K (Hartree): -454.044464
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1554.225586362
Atomization energy at 298.15 K (kcal/mol): -1562.4723096401
Atomization enthalpy at 298.15 K (kcal/mol): -1570.7686061291
Atomization free energy at 298.15 K (kcal/mol): -1452.971361631