Molecule SMILES: c1nc(no1)C2COC2
Rotational constants A, B, C (GHz): 4.92312, 1.06011, 0.94648
Dipole moment mu (Debye): 2.224
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1189.0007
Zero-point vibrational energy (Hartree): 0.114235
Internal energy at 0 K (Hartree): -453.916434
Internal energy at 298.15 K (Hartree): -453.909125
Enthalpy at 298.15 K (Hartree): -453.908181
Free energy at 298.15 K (Hartree): -453.950023
Heat capacity at 298.15 K (cal/mol K): 25.625
Atomization energy at 0 K (kcal/mol): -1496.016596504
Atomization energy at 298.15 K (kcal/mol): -1504.7615619281
Atomization enthalpy at 298.15 K (kcal/mol): -1513.0584859261
Atomization free energy at 298.15 K (kcal/mol): -1393.7087841621