Molecule SMILES: Cc1c([nH]nc1O)NC
Rotational constants A, B, C (GHz): 3.12855, 1.22654, 0.89487
Dipole moment mu (Debye): 3.3414
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1283.3498
Zero-point vibrational energy (Hartree): 0.147635
Internal energy at 0 K (Hartree): -435.286605
Internal energy at 298.15 K (Hartree): -435.276683
Enthalpy at 298.15 K (Hartree): -435.275739
Free energy at 298.15 K (Hartree): -435.322085
Heat capacity at 298.15 K (cal/mol K): 34.916
Atomization energy at 0 K (kcal/mol): -1715.6886721341
Atomization energy at 298.15 K (kcal/mol): -1725.459614773
Atomization enthalpy at 298.15 K (kcal/mol): -1735.535526786
Atomization free energy at 298.15 K (kcal/mol): -1594.458953406