Molecule SMILES: c1nc(on1)N2CCC2
Rotational constants A, B, C (GHz): 5.23173, 1.11785, 0.94492
Dipole moment mu (Debye): 3.8941
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1199.0812
Zero-point vibrational energy (Hartree): 0.126709
Internal energy at 0 K (Hartree): -434.052653
Internal energy at 298.15 K (Hartree): -434.045192
Enthalpy at 298.15 K (Hartree): -434.044248
Free energy at 298.15 K (Hartree): -434.085511
Heat capacity at 298.15 K (cal/mol K): 26.717
Atomization energy at 0 K (kcal/mol): -1569.22430648
Atomization energy at 298.15 K (kcal/mol): -1578.76244328
Atomization enthalpy at 298.15 K (kcal/mol): -1587.652363283
Atomization free energy at 298.15 K (kcal/mol): -1459.720220926