Molecule SMILES: Cc1nc(on1)N2CC2
Rotational constants A, B, C (GHz): 4.89153, 1.08512, 0.93029
Dipole moment mu (Debye): 2.761
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1248.2359
Zero-point vibrational energy (Hartree): 0.124892
Internal energy at 0 K (Hartree): -434.050395
Internal energy at 298.15 K (Hartree): -434.042422
Enthalpy at 298.15 K (Hartree): -434.041478
Free energy at 298.15 K (Hartree): -434.083616
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1567.807391158
Atomization energy at 298.15 K (kcal/mol): -1577.02424335
Atomization enthalpy at 298.15 K (kcal/mol): -1585.914163353
Atomization free energy at 298.15 K (kcal/mol): -1458.531091371