Molecule SMILES: COC1CNCC(=O)C1
Rotational constants A, B, C (GHz): 3.04405, 1.08407, 0.85861
Dipole moment mu (Debye): 2.7975
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1361.6653
Zero-point vibrational energy (Hartree): 0.171462
Internal energy at 0 K (Hartree): -440.292119
Internal energy at 298.15 K (Hartree): -440.283037
Enthalpy at 298.15 K (Hartree): -440.282092
Free energy at 298.15 K (Hartree): -440.326485
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1879.6812466851
Atomization energy at 298.15 K (kcal/mol): -1891.757029881
Atomization enthalpy at 298.15 K (kcal/mol): -1903.018306395
Atomization free energy at 298.15 K (kcal/mol): -1744.741711325