Molecule SMILES: c1nc(on1)OC2CC2
Rotational constants A, B, C (GHz): 5.51979, 1.03132, 0.92377
Dipole moment mu (Debye): 2.4681
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1230.1442
Zero-point vibrational energy (Hartree): 0.113154
Internal energy at 0 K (Hartree): -453.92018
Internal energy at 298.15 K (Hartree): -453.912753
Enthalpy at 298.15 K (Hartree): -453.911808
Free energy at 298.15 K (Hartree): -453.953335
Heat capacity at 298.15 K (cal/mol K): 26.955
Atomization energy at 0 K (kcal/mol): -1498.3672452181
Atomization energy at 298.15 K (kcal/mol): -1507.03816458
Atomization enthalpy at 298.15 K (kcal/mol): -1515.334461069
Atomization free energy at 298.15 K (kcal/mol): -1395.78709397