Molecule SMILES: C(C1CN1)C1=NOC=C1
Rotational constants A, B, C (GHz): 5.24682, 0.90866, 0.80339
Dipole moment mu (Debye): 1.9156
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1379.7115
Zero-point vibrational energy (Hartree): 0.137557
Internal energy at 0 K (Hartree): -417.972204
Internal energy at 298.15 K (Hartree): -417.964429
Enthalpy at 298.15 K (Hartree): -417.963485
Free energy at 298.15 K (Hartree): -418.005885
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1667.346006283
Atomization energy at 298.15 K (kcal/mol): -1677.57628551
Atomization enthalpy at 298.15 K (kcal/mol): -1687.059201518
Atomization free energy at 298.15 K (kcal/mol): -1551.980986669