Molecule SMILES: Cc1c(nno1)COC
Rotational constants A, B, C (GHz): 3.31526, 1.0922, 0.84868
Dipole moment mu (Debye): 4.2979
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1335.163
Zero-point vibrational energy (Hartree): 0.134106
Internal energy at 0 K (Hartree): -455.119236
Internal energy at 298.15 K (Hartree): -455.110092
Enthalpy at 298.15 K (Hartree): -455.109148
Free energy at 298.15 K (Hartree): -455.154136
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1622.9340568081
Atomization energy at 298.15 K (kcal/mol): -1632.3046487051
Atomization enthalpy at 298.15 K (kcal/mol): -1641.7875647131
Atomization free energy at 298.15 K (kcal/mol): -1508.0779469931