Molecule SMILES: Cc1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 3.52234, 1.93658, 1.26798
Dipole moment mu (Debye): 4.6292
Isotropic polarizability alpha (Bohr^3): 56.85
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 895.8657
Zero-point vibrational energy (Hartree): 0.095263
Internal energy at 0 K (Hartree): -435.792697
Internal energy at 298.15 K (Hartree): -435.785333
Enthalpy at 298.15 K (Hartree): -435.784389
Free energy at 298.15 K (Hartree): -435.824246
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1334.489504814
Atomization energy at 298.15 K (kcal/mol): -1341.422224246
Atomization enthalpy at 298.15 K (kcal/mol): -1348.533783743
Atomization free energy at 298.15 K (kcal/mol): -1246.76625665