Molecule SMILES: CCC1C(O)COC1=N
Rotational constants A, B, C (GHz): 1.97716, 1.64221, 1.01345
Dipole moment mu (Debye): 3.4553
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1214.9449
Zero-point vibrational energy (Hartree): 0.171257
Internal energy at 0 K (Hartree): -440.305586
Internal energy at 298.15 K (Hartree): -440.296295
Enthalpy at 298.15 K (Hartree): -440.295351
Free energy at 298.15 K (Hartree): -440.339754
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1888.1319103881
Atomization energy at 298.15 K (kcal/mol): -1900.076544203
Atomization enthalpy at 298.15 K (kcal/mol): -1911.338448226
Atomization free energy at 298.15 K (kcal/mol): -1753.0681282461