Molecule SMILES: CC1(O)CN2N=CC=C12
Rotational constants A, B, C (GHz): 3.55216, 1.33169, 1.20616
Dipole moment mu (Debye): 1.5408
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1069.5717
Zero-point vibrational energy (Hartree): 0.137099
Internal energy at 0 K (Hartree): -417.992181
Internal energy at 298.15 K (Hartree): -417.984312
Enthalpy at 298.15 K (Hartree): -417.983368
Free energy at 298.15 K (Hartree): -418.024528
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1679.881753576
Atomization energy at 298.15 K (kcal/mol): -1690.053046957
Atomization enthalpy at 298.15 K (kcal/mol): -1699.535962965
Atomization free energy at 298.15 K (kcal/mol): -1563.679636956