Molecule SMILES: CCCc1nnon1
Rotational constants A, B, C (GHz): 6.90781, 1.06889, 0.98703
Dipole moment mu (Debye): 2.9806
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.3135
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1169.9795
Zero-point vibrational energy (Hartree): 0.118266
Internal energy at 0 K (Hartree): -395.938194
Internal energy at 298.15 K (Hartree): -395.930603
Enthalpy at 298.15 K (Hartree): -395.929659
Free energy at 298.15 K (Hartree): -395.971128
Heat capacity at 298.15 K (cal/mol K): 26.428
Atomization energy at 0 K (kcal/mol): -1401.248304797
Atomization energy at 298.15 K (kcal/mol): -1409.8156851741
Atomization enthalpy at 298.15 K (kcal/mol): -1418.113236681
Atomization free energy at 298.15 K (kcal/mol): -1300.9190283321