Molecule SMILES: CCn1c(nc(n1)C)O
Rotational constants A, B, C (GHz): 2.58373, 1.35243, 0.949
Dipole moment mu (Debye): 1.8336
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1264.5495
Zero-point vibrational energy (Hartree): 0.148126
Internal energy at 0 K (Hartree): -435.315188
Internal energy at 298.15 K (Hartree): -435.305998
Enthalpy at 298.15 K (Hartree): -435.305053
Free energy at 298.15 K (Hartree): -435.349926
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1733.624761881
Atomization energy at 298.15 K (kcal/mol): -1743.855041108
Atomization enthalpy at 298.15 K (kcal/mol): -1753.930325612
Atomization free energy at 298.15 K (kcal/mol): -1611.929431475