Molecule SMILES: c1c(cn[nH]1)OC2CC2
Rotational constants A, B, C (GHz): 5.3257, 0.96463, 0.85656
Dipole moment mu (Debye): 1.1689
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1325.0417
Zero-point vibrational energy (Hartree): 0.137564
Internal energy at 0 K (Hartree): -417.992836
Internal energy at 298.15 K (Hartree): -417.985025
Enthalpy at 298.15 K (Hartree): -417.984081
Free energy at 298.15 K (Hartree): -418.026117
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1680.2927719711
Atomization energy at 298.15 K (kcal/mol): -1690.500460874
Atomization enthalpy at 298.15 K (kcal/mol): -1699.983376882
Atomization free energy at 298.15 K (kcal/mol): -1564.676748757