Molecule SMILES: Cc1nc(no1)OC
Rotational constants A, B, C (GHz): 7.21777, 1.33965, 1.14618
Dipole moment mu (Debye): 0.5977
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1013.2673
Zero-point vibrational energy (Hartree): 0.106862
Internal energy at 0 K (Hartree): -415.865819
Internal energy at 298.15 K (Hartree): -415.858143
Enthalpy at 298.15 K (Hartree): -415.857199
Free energy at 298.15 K (Hartree): -415.898496
Heat capacity at 298.15 K (cal/mol K): 26.243
Atomization energy at 0 K (kcal/mol): -1368.103279417
Atomization energy at 298.15 K (kcal/mol): -1375.728768785
Atomization enthalpy at 298.15 K (kcal/mol): -1383.433324287
Atomization free energy at 298.15 K (kcal/mol): -1274.3502972721