Molecule SMILES: c1c(onn1)NC2CC2
Rotational constants A, B, C (GHz): 5.47858, 0.96874, 0.85705
Dipole moment mu (Debye): 5.2713
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1304.8568
Zero-point vibrational energy (Hartree): 0.124196
Internal energy at 0 K (Hartree): -434.025159
Internal energy at 298.15 K (Hartree): -434.017113
Enthalpy at 298.15 K (Hartree): -434.016169
Free energy at 298.15 K (Hartree): -434.058661
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1551.971574034
Atomization energy at 298.15 K (kcal/mol): -1561.142618069
Atomization enthalpy at 298.15 K (kcal/mol): -1570.032538072
Atomization free energy at 298.15 K (kcal/mol): -1442.871604276