Molecule SMILES: NC12CCC1OC2=N
Rotational constants A, B, C (GHz): 3.01494, 2.27541, 1.69716
Dipole moment mu (Debye): 1.6247
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 812.5478
Zero-point vibrational energy (Hartree): 0.131745
Internal energy at 0 K (Hartree): -379.900101
Internal energy at 298.15 K (Hartree): -379.892813
Enthalpy at 298.15 K (Hartree): -379.891869
Free energy at 298.15 K (Hartree): -379.931544
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1525.948775804
Atomization energy at 298.15 K (kcal/mol): -1535.595471661
Atomization enthalpy at 298.15 K (kcal/mol): -1544.486019173
Atomization free energy at 298.15 K (kcal/mol): -1418.306509453