Molecule SMILES: C(c1nnon1)N
Rotational constants A, B, C (GHz): 7.44142, 1.97006, 1.72284
Dipole moment mu (Debye): 3.5811
Isotropic polarizability alpha (Bohr^3): 48.06
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 692.8011
Zero-point vibrational energy (Hartree): 0.079017
Internal energy at 0 K (Hartree): -372.686714
Internal energy at 298.15 K (Hartree): -372.680536
Enthalpy at 298.15 K (Hartree): -372.679592
Free energy at 298.15 K (Hartree): -372.717385
Heat capacity at 298.15 K (cal/mol K): 21.101
Atomization energy at 0 K (kcal/mol): -999.028840995
Atomization energy at 298.15 K (kcal/mol): -1004.927425595
Atomization enthalpy at 298.15 K (kcal/mol): -1010.853620591
Atomization free energy at 298.15 K (kcal/mol): -926.154965807