Molecule SMILES: Cc1c(ocn1)C
Rotational constants A, B, C (GHz): 3.51438, 3.46311, 1.78289
Dipole moment mu (Debye): 1.8213
Isotropic polarizability alpha (Bohr^3): 59.48
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 697.1342
Zero-point vibrational energy (Hartree): 0.11377
Internal energy at 0 K (Hartree): -324.624987
Internal energy at 298.15 K (Hartree): -324.618145
Enthalpy at 298.15 K (Hartree): -324.617201
Free energy at 298.15 K (Hartree): -324.655847
Heat capacity at 298.15 K (cal/mol K): 24.096
Atomization energy at 0 K (kcal/mol): -1406.107106984
Atomization energy at 298.15 K (kcal/mol): -1414.2565663671
Atomization enthalpy at 298.15 K (kcal/mol): -1421.961749378
Atomization free energy at 298.15 K (kcal/mol): -1314.219709096