Molecule SMILES: CCCNc1ncon1
Rotational constants A, B, C (GHz): 6.53605, 0.69868, 0.64015
Dipole moment mu (Debye): 1.9495
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1726.8189
Zero-point vibrational energy (Hartree): 0.148374
Internal energy at 0 K (Hartree): -435.27257
Internal energy at 298.15 K (Hartree): -435.263634
Enthalpy at 298.15 K (Hartree): -435.26269
Free energy at 298.15 K (Hartree): -435.307507
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1706.881583319
Atomization energy at 298.15 K (kcal/mol): -1717.2712498321
Atomization enthalpy at 298.15 K (kcal/mol): -1727.347161845
Atomization free energy at 298.15 K (kcal/mol): -1585.311127204