Molecule SMILES: C1CN1CCCOC=O
Rotational constants A, B, C (GHz): 6.94048, 0.49559, 0.48829
Dipole moment mu (Debye): 4.598
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 2203.7177
Zero-point vibrational energy (Hartree): 0.169403
Internal energy at 0 K (Hartree): -440.27058
Internal energy at 298.15 K (Hartree): -440.260705
Enthalpy at 298.15 K (Hartree): -440.259761
Free energy at 298.15 K (Hartree): -440.307751
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1866.1653303341
Atomization energy at 298.15 K (kcal/mol): -1877.743498893
Atomization enthalpy at 298.15 K (kcal/mol): -1889.005402916
Atomization free energy at 298.15 K (kcal/mol): -1732.985957719