Molecule SMILES: c1c(con1)NC2CC2
Rotational constants A, B, C (GHz): 5.10189, 0.93746, 0.84013
Dipole moment mu (Debye): 4.2525
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1346.5845
Zero-point vibrational energy (Hartree): 0.136674
Internal energy at 0 K (Hartree): -417.968408
Internal energy at 298.15 K (Hartree): -417.96031
Enthalpy at 298.15 K (Hartree): -417.959366
Free energy at 298.15 K (Hartree): -418.002178
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1664.9639821191
Atomization energy at 298.15 K (kcal/mol): -1674.9915759391
Atomization enthalpy at 298.15 K (kcal/mol): -1684.474491947
Atomization free energy at 298.15 K (kcal/mol): -1549.6548108061