Molecule SMILES: c1c(nno1)C2COC2
Rotational constants A, B, C (GHz): 5.03671, 0.97202, 0.92478
Dipole moment mu (Debye): 1.9263
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1230.8377
Zero-point vibrational energy (Hartree): 0.113038
Internal energy at 0 K (Hartree): -453.892041
Internal energy at 298.15 K (Hartree): -453.884585
Enthalpy at 298.15 K (Hartree): -453.88364
Free energy at 298.15 K (Hartree): -453.926025
Heat capacity at 298.15 K (cal/mol K): 26.314
Atomization energy at 0 K (kcal/mol): -1480.7097694671
Atomization energy at 298.15 K (kcal/mol): -1489.3624910681
Atomization enthalpy at 298.15 K (kcal/mol): -1497.6587875571
Atomization free energy at 298.15 K (kcal/mol): -1378.6498231801