Molecule SMILES: CCc1ncc(o1)NC
Rotational constants A, B, C (GHz): 3.11487, 1.07475, 0.85854
Dipole moment mu (Debye): 2.614
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1400.3041
Zero-point vibrational energy (Hartree): 0.159718
Internal energy at 0 K (Hartree): -419.243036
Internal energy at 298.15 K (Hartree): -419.23366
Enthalpy at 298.15 K (Hartree): -419.232716
Free energy at 298.15 K (Hartree): -419.278179
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1836.9529038571
Atomization energy at 298.15 K (kcal/mol): -1847.955646663
Atomization enthalpy at 298.15 K (kcal/mol): -1858.624554681
Atomization free energy at 298.15 K (kcal/mol): -1709.1343406291