Molecule SMILES: c1c2c(co1)oc(n2)N
Rotational constants A, B, C (GHz): 5.4823, 1.32135, 1.0655
Dipole moment mu (Debye): 2.8148
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1025.7982
Zero-point vibrational energy (Hartree): 0.092315
Internal energy at 0 K (Hartree): -452.773141
Internal energy at 298.15 K (Hartree): -452.766699
Enthalpy at 298.15 K (Hartree): -452.765755
Free energy at 298.15 K (Hartree): -452.803725
Heat capacity at 298.15 K (cal/mol K): 25.731
Atomization energy at 0 K (kcal/mol): -1406.441569281
Atomization energy at 298.15 K (kcal/mol): -1413.95347952
Atomization enthalpy at 298.15 K (kcal/mol): -1421.064411508
Atomization free energy at 298.15 K (kcal/mol): -1315.619054166