Molecule SMILES: C1OCC2C3NC3C12
Rotational constants A, B, C (GHz): 4.09509, 2.09869, 1.82738
Dipole moment mu (Debye): 3.1384
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 770.8525
Zero-point vibrational energy (Hartree): 0.145545
Internal energy at 0 K (Hartree): -363.808321
Internal energy at 298.15 K (Hartree): -363.802237
Enthalpy at 298.15 K (Hartree): -363.801292
Free energy at 298.15 K (Hartree): -363.838401
Heat capacity at 298.15 K (cal/mol K): 24.618
Atomization energy at 0 K (kcal/mol): -1616.960171128
Atomization energy at 298.15 K (kcal/mol): -1628.251568074
Atomization enthalpy at 298.15 K (kcal/mol): -1637.734484082
Atomization free energy at 298.15 K (kcal/mol): -1502.085236043