Molecule SMILES: COc1c(cncn1)N
Rotational constants A, B, C (GHz): 2.6406, 1.64583, 1.02134
Dipole moment mu (Debye): 3.1714
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1116.2524
Zero-point vibrational energy (Hartree): 0.126571
Internal energy at 0 K (Hartree): -434.122412
Internal energy at 298.15 K (Hartree): -434.114353
Enthalpy at 298.15 K (Hartree): -434.113409
Free energy at 298.15 K (Hartree): -434.154969
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1612.998706811
Atomization energy at 298.15 K (kcal/mol): -1622.161593229
Atomization enthalpy at 298.15 K (kcal/mol): -1631.051513232
Atomization free energy at 298.15 K (kcal/mol): -1503.305741048