Molecule SMILES: CN1CCc2c1nno2
Rotational constants A, B, C (GHz): 3.04018, 1.69464, 1.12639
Dipole moment mu (Debye): 4.6708
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1035.2209
Zero-point vibrational energy (Hartree): 0.125431
Internal energy at 0 K (Hartree): -434.025851
Internal energy at 298.15 K (Hartree): -434.018367
Enthalpy at 298.15 K (Hartree): -434.017423
Free energy at 298.15 K (Hartree): -434.057787
Heat capacity at 298.15 K (cal/mol K): 28.085
Atomization energy at 0 K (kcal/mol): -1552.405810262
Atomization energy at 298.15 K (kcal/mol): -1561.9295143551
Atomization enthalpy at 298.15 K (kcal/mol): -1570.819434358
Atomization free energy at 298.15 K (kcal/mol): -1442.3231614101