Molecule SMILES: Cc1coc(n1)NC
Rotational constants A, B, C (GHz): 6.65106, 1.3007, 1.10967
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1073.8753
Zero-point vibrational energy (Hartree): 0.131105
Internal energy at 0 K (Hartree): -379.960758
Internal energy at 298.15 K (Hartree): -379.952653
Enthalpy at 298.15 K (Hartree): -379.951709
Free energy at 298.15 K (Hartree): -379.993372
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1564.011589217
Atomization energy at 298.15 K (kcal/mol): -1573.145610221
Atomization enthalpy at 298.15 K (kcal/mol): -1582.036157733
Atomization free energy at 298.15 K (kcal/mol): -1457.104135905