Molecule SMILES: Cc1c(c([nH]n1)NC)O
Rotational constants A, B, C (GHz): 3.18182, 1.21178, 0.90128
Dipole moment mu (Debye): 2.718
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1295.3621
Zero-point vibrational energy (Hartree): 0.147462
Internal energy at 0 K (Hartree): -435.275968
Internal energy at 298.15 K (Hartree): -435.266074
Enthalpy at 298.15 K (Hartree): -435.26513
Free energy at 298.15 K (Hartree): -435.311094
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1709.013858901
Atomization energy at 298.15 K (kcal/mol): -1718.802371792
Atomization enthalpy at 298.15 K (kcal/mol): -1728.878283805
Atomization free energy at 298.15 K (kcal/mol): -1587.562001987