Molecule SMILES: COC=Nc1cnn[nH]1
Rotational constants A, B, C (GHz): 7.16694, 0.73295, 0.67309
Dipole moment mu (Debye): 6.125
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1589.4837
Zero-point vibrational energy (Hartree): 0.113148
Internal energy at 0 K (Hartree): -450.115401
Internal energy at 298.15 K (Hartree): -450.10692
Enthalpy at 298.15 K (Hartree): -450.105976
Free energy at 298.15 K (Hartree): -450.150207
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1459.9950698681
Atomization energy at 298.15 K (kcal/mol): -1468.003967235
Atomization enthalpy at 298.15 K (kcal/mol): -1476.300891233
Atomization free energy at 298.15 K (kcal/mol): -1358.0907458131