Molecule SMILES: c1c(nc(o1)C2CC2)N
Rotational constants A, B, C (GHz): 5.4461, 0.98505, 0.89375
Dipole moment mu (Debye): 1.2953
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1306.743
Zero-point vibrational energy (Hartree): 0.137681
Internal energy at 0 K (Hartree): -418.02962
Internal energy at 298.15 K (Hartree): -418.021573
Enthalpy at 298.15 K (Hartree): -418.020629
Free energy at 298.15 K (Hartree): -418.062546
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1703.375063027
Atomization energy at 298.15 K (kcal/mol): -1713.434659806
Atomization enthalpy at 298.15 K (kcal/mol): -1722.917575814
Atomization free energy at 298.15 K (kcal/mol): -1587.536274118