Molecule SMILES: OC1(COC1=N)C1CN1
Rotational constants A, B, C (GHz): 2.89462, 1.31473, 1.17157
Dipole moment mu (Debye): 1.0631
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1099.9367
Zero-point vibrational energy (Hartree): 0.136088
Internal energy at 0 K (Hartree): -455.103122
Internal energy at 298.15 K (Hartree): -455.09463
Enthalpy at 298.15 K (Hartree): -455.093686
Free energy at 298.15 K (Hartree): -455.136622
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1612.822376782
Atomization energy at 298.15 K (kcal/mol): -1622.602104547
Atomization enthalpy at 298.15 K (kcal/mol): -1632.085020555
Atomization free energy at 298.15 K (kcal/mol): -1497.087754367