Molecule SMILES: c1c(c(=O)nco1)N
Rotational constants A, B, C (GHz): 3.55554, 2.3698, 1.42377
Dipole moment mu (Debye): 4.4578
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 786.0709
Zero-point vibrational energy (Hartree): 0.085867
Internal energy at 0 K (Hartree): -414.703439
Internal energy at 298.15 K (Hartree): -414.697066
Enthalpy at 298.15 K (Hartree): -414.696121
Free energy at 298.15 K (Hartree): -414.73386
Heat capacity at 298.15 K (cal/mol K): 24.188
Atomization energy at 0 K (kcal/mol): -1266.550987911
Atomization energy at 298.15 K (kcal/mol): -1273.217016018
Atomization enthalpy at 298.15 K (kcal/mol): -1279.734952001
Atomization free energy at 298.15 K (kcal/mol): -1184.753307234