Molecule SMILES: c1nc(on1)CC2CC2
Rotational constants A, B, C (GHz): 4.80492, 0.96282, 0.88161
Dipole moment mu (Debye): 2.0345
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1320.3681
Zero-point vibrational energy (Hartree): 0.137325
Internal energy at 0 K (Hartree): -417.999916
Internal energy at 298.15 K (Hartree): -417.99208
Enthalpy at 298.15 K (Hartree): -417.991136
Free energy at 298.15 K (Hartree): -418.03407
Heat capacity at 298.15 K (cal/mol K): 28.401
Atomization energy at 0 K (kcal/mol): -1684.735535691
Atomization energy at 298.15 K (kcal/mol): -1694.9275368691
Atomization enthalpy at 298.15 K (kcal/mol): -1704.410452877
Atomization free energy at 298.15 K (kcal/mol): -1569.667327834