Molecule SMILES: CCc1c(nco1)N
Rotational constants A, B, C (GHz): 3.25822, 1.81233, 1.25307
Dipole moment mu (Debye): 1.8383
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 970.5498
Zero-point vibrational energy (Hartree): 0.131599
Internal energy at 0 K (Hartree): -379.959584
Internal energy at 298.15 K (Hartree): -379.951609
Enthalpy at 298.15 K (Hartree): -379.950665
Free energy at 298.15 K (Hartree): -379.992449
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1563.274893651
Atomization energy at 298.15 K (kcal/mol): -1572.4904908251
Atomization enthalpy at 298.15 K (kcal/mol): -1581.381038337
Atomization free energy at 298.15 K (kcal/mol): -1456.5249450981