Molecule SMILES: Cn1c(ncn1)OC
Rotational constants A, B, C (GHz): 3.57732, 2.0101, 1.30821
Dipole moment mu (Debye): 2.6729
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 906.3608
Zero-point vibrational energy (Hartree): 0.120259
Internal energy at 0 K (Hartree): -396.002169
Internal energy at 298.15 K (Hartree): -395.994299
Enthalpy at 298.15 K (Hartree): -395.993355
Free energy at 298.15 K (Hartree): -396.035147
Heat capacity at 298.15 K (cal/mol K): 26.658
Atomization energy at 0 K (kcal/mol): -1441.393193072
Atomization energy at 298.15 K (kcal/mol): -1449.785498438
Atomization enthalpy at 298.15 K (kcal/mol): -1458.083049945
Atomization free energy at 298.15 K (kcal/mol): -1341.091527003