Molecule SMILES: c1nc(no1)OC2CC2
Rotational constants A, B, C (GHz): 5.61948, 0.99514, 0.8958
Dipole moment mu (Debye): 0.4826
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1258.656
Zero-point vibrational energy (Hartree): 0.113253
Internal energy at 0 K (Hartree): -453.918355
Internal energy at 298.15 K (Hartree): -453.911
Enthalpy at 298.15 K (Hartree): -453.910056
Free energy at 298.15 K (Hartree): -453.951223
Heat capacity at 298.15 K (cal/mol K): 26.903
Atomization energy at 0 K (kcal/mol): -1497.2220412931
Atomization energy at 298.15 K (kcal/mol): -1505.938141303
Atomization enthalpy at 298.15 K (kcal/mol): -1514.235065301
Atomization free energy at 298.15 K (kcal/mol): -1394.4617949621