Molecule SMILES: C(C1CO1)C1=CC=NO1
Rotational constants A, B, C (GHz): 5.4114, 0.92646, 0.81692
Dipole moment mu (Debye): 2.9421
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1343.7451
Zero-point vibrational energy (Hartree): 0.12477
Internal energy at 0 K (Hartree): -437.856334
Internal energy at 298.15 K (Hartree): -437.84863
Enthalpy at 298.15 K (Hartree): -437.847686
Free energy at 298.15 K (Hartree): -437.890109
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1606.9074769481
Atomization energy at 298.15 K (kcal/mol): -1616.2937565701
Atomization enthalpy at 298.15 K (kcal/mol): -1625.183676573
Atomization free energy at 298.15 K (kcal/mol): -1498.339007313