Molecule SMILES: CNc1c(cnn1C)O
Rotational constants A, B, C (GHz): 1.97963, 1.8501, 1.02147
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1167.3356
Zero-point vibrational energy (Hartree): 0.148027
Internal energy at 0 K (Hartree): -435.267264
Internal energy at 298.15 K (Hartree): -435.257657
Enthalpy at 298.15 K (Hartree): -435.256712
Free energy at 298.15 K (Hartree): -435.302091
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1703.5520205651
Atomization energy at 298.15 K (kcal/mol): -1713.520628539
Atomization enthalpy at 298.15 K (kcal/mol): -1723.595913043
Atomization free energy at 298.15 K (kcal/mol): -1581.91253846