Molecule SMILES: Cc1cnnoc1=O
Rotational constants A, B, C (GHz): 3.45412, 2.32303, 1.40081
Dipole moment mu (Debye): 4.2898
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.1043
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 807.0568
Zero-point vibrational energy (Hartree): 0.082493
Internal energy at 0 K (Hartree): -414.644976
Internal energy at 298.15 K (Hartree): -414.638072
Enthalpy at 298.15 K (Hartree): -414.637128
Free energy at 298.15 K (Hartree): -414.676184
Heat capacity at 298.15 K (cal/mol K): 24.721
Atomization energy at 0 K (kcal/mol): -1229.864929244
Atomization energy at 298.15 K (kcal/mol): -1236.197750072
Atomization enthalpy at 298.15 K (kcal/mol): -1242.7163135641
Atomization free energy at 298.15 K (kcal/mol): -1148.56109815