Molecule SMILES: CCCNc1nnon1
Rotational constants A, B, C (GHz): 6.72544, 0.69166, 0.63581
Dipole moment mu (Debye): 4.3606
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1715.3992
Zero-point vibrational energy (Hartree): 0.135388
Internal energy at 0 K (Hartree): -451.274885
Internal energy at 298.15 K (Hartree): -451.265982
Enthalpy at 298.15 K (Hartree): -451.265037
Free energy at 298.15 K (Hartree): -451.309829
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1559.73009531
Atomization energy at 298.15 K (kcal/mol): -1569.251289367
Atomization enthalpy at 298.15 K (kcal/mol): -1578.733577866
Atomization free energy at 298.15 K (kcal/mol): -1444.541405725