Molecule SMILES: C(C1CO1)C1=NC=CN1
Rotational constants A, B, C (GHz): 4.95992, 1.01935, 0.88225
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1284.0276
Zero-point vibrational energy (Hartree): 0.1382
Internal energy at 0 K (Hartree): -418.026331
Internal energy at 298.15 K (Hartree): -418.01863
Enthalpy at 298.15 K (Hartree): -418.017685
Free energy at 298.15 K (Hartree): -418.059329
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1701.3111859261
Atomization energy at 298.15 K (kcal/mol): -1711.587900819
Atomization enthalpy at 298.15 K (kcal/mol): -1721.070189318
Atomization free energy at 298.15 K (kcal/mol): -1585.517577665