Molecule SMILES: C1COc2c(nno2)O1
Rotational constants A, B, C (GHz): 3.6023, 1.72164, 1.20322
Dipole moment mu (Debye): 5.4368
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 931.0316
Zero-point vibrational energy (Hartree): 0.090546
Internal energy at 0 K (Hartree): -489.840621
Internal energy at 298.15 K (Hartree): -489.834178
Enthalpy at 298.15 K (Hartree): -489.833234
Free energy at 298.15 K (Hartree): -489.871488
Heat capacity at 298.15 K (cal/mol K): 24.698
Atomization energy at 0 K (kcal/mol): -1312.1100238381
Atomization energy at 298.15 K (kcal/mol): -1319.6206790591
Atomization enthalpy at 298.15 K (kcal/mol): -1326.7316110471
Atomization free energy at 298.15 K (kcal/mol): -1221.2090700981