Molecule SMILES: Cc1c(onc1O)N
Rotational constants A, B, C (GHz): 3.31584, 2.06664, 1.28497
Dipole moment mu (Debye): 2.7712
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 890.3838
Zero-point vibrational energy (Hartree): 0.107129
Internal energy at 0 K (Hartree): -415.864254
Internal energy at 298.15 K (Hartree): -415.85637
Enthalpy at 298.15 K (Hartree): -415.855426
Free energy at 298.15 K (Hartree): -415.896576
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1367.1212278321
Atomization energy at 298.15 K (kcal/mol): -1374.616195328
Atomization enthalpy at 298.15 K (kcal/mol): -1382.3207508301
Atomization free energy at 298.15 K (kcal/mol): -1273.145479992