Molecule SMILES: CCc1nc(on1)NC
Rotational constants A, B, C (GHz): 4.99192, 0.90497, 0.80479
Dipole moment mu (Debye): 3.0038
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1464.0065
Zero-point vibrational energy (Hartree): 0.147874
Internal energy at 0 K (Hartree): -435.285525
Internal energy at 298.15 K (Hartree): -435.276191
Enthalpy at 298.15 K (Hartree): -435.275247
Free energy at 298.15 K (Hartree): -435.320436
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1715.0109624141
Atomization energy at 298.15 K (kcal/mol): -1725.150880345
Atomization enthalpy at 298.15 K (kcal/mol): -1735.226792358
Atomization free energy at 298.15 K (kcal/mol): -1593.424191065