Molecule SMILES: Cc1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.55821, 1.85214, 1.23563
Dipole moment mu (Debye): 1.932
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 934.2451
Zero-point vibrational energy (Hartree): 0.107167
Internal energy at 0 K (Hartree): -415.895417
Internal energy at 298.15 K (Hartree): -415.887535
Enthalpy at 298.15 K (Hartree): -415.886591
Free energy at 298.15 K (Hartree): -415.927584
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1386.6762907991
Atomization energy at 298.15 K (kcal/mol): -1394.172513313
Atomization enthalpy at 298.15 K (kcal/mol): -1401.877068815
Atomization free energy at 298.15 K (kcal/mol): -1292.603279064