Molecule SMILES: NC1=NC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.0504, 1.52847, 1.1715
Dipole moment mu (Debye): 1.7795
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1060.2954
Zero-point vibrational energy (Hartree): 0.13724
Internal energy at 0 K (Hartree): -417.986243
Internal energy at 298.15 K (Hartree): -417.978785
Enthalpy at 298.15 K (Hartree): -417.97784
Free energy at 298.15 K (Hartree): -418.017828
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1676.155605134
Atomization energy at 298.15 K (kcal/mol): -1686.5848047141
Atomization enthalpy at 298.15 K (kcal/mol): -1696.067093213
Atomization free energy at 298.15 K (kcal/mol): -1559.475326656