Molecule SMILES: Cc1nnon1
Rotational constants A, B, C (GHz): 9.72565, 3.72581, 2.7397
Dipole moment mu (Debye): 2.7404
Isotropic polarizability alpha (Bohr^3): 40.37
HOMO energy (Hartree): -0.3198
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 446.7216
Zero-point vibrational energy (Hartree): 0.061106
Internal energy at 0 K (Hartree): -317.361117
Internal energy at 298.15 K (Hartree): -317.356099
Enthalpy at 298.15 K (Hartree): -317.355155
Free energy at 298.15 K (Hartree): -317.389628
Heat capacity at 298.15 K (cal/mol K): 16.782
Atomization energy at 0 K (kcal/mol): -847.508635328
Atomization energy at 298.15 K (kcal/mol): -852.35802488
Atomization enthalpy at 298.15 K (kcal/mol): -857.098855375
Atomization free energy at 298.15 K (kcal/mol): -789.40004691