Molecule SMILES: OC1=CNC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.62921, 0.93148, 0.84332
Dipole moment mu (Debye): 1.6626
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1317.9361
Zero-point vibrational energy (Hartree): 0.124853
Internal energy at 0 K (Hartree): -437.889571
Internal energy at 298.15 K (Hartree): -437.881453
Enthalpy at 298.15 K (Hartree): -437.880509
Free energy at 298.15 K (Hartree): -437.922493
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1627.763993581
Atomization energy at 298.15 K (kcal/mol): -1636.8904844771
Atomization enthalpy at 298.15 K (kcal/mol): -1645.78040448
Atomization free energy at 298.15 K (kcal/mol): -1518.660258769