Molecule SMILES: CCC1CCOC(=O)N1
Rotational constants A, B, C (GHz): 2.66176, 1.21424, 0.88107
Dipole moment mu (Debye): 5.4628
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1336.7683
Zero-point vibrational energy (Hartree): 0.172478
Internal energy at 0 K (Hartree): -440.346136
Internal energy at 298.15 K (Hartree): -440.337186
Enthalpy at 298.15 K (Hartree): -440.336242
Free energy at 298.15 K (Hartree): -440.380385
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1913.5774003381
Atomization energy at 298.15 K (kcal/mol): -1925.736014722
Atomization enthalpy at 298.15 K (kcal/mol): -1936.9979187451
Atomization free energy at 298.15 K (kcal/mol): -1778.564446425