Molecule SMILES: OCC1N2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.29847, 1.37545, 1.01618
Dipole moment mu (Debye): 3.9383
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1222.228
Zero-point vibrational energy (Hartree): 0.171248
Internal energy at 0 K (Hartree): -440.186356
Internal energy at 298.15 K (Hartree): -440.17736
Enthalpy at 298.15 K (Hartree): -440.176415
Free energy at 298.15 K (Hartree): -440.220615
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1813.314012318
Atomization energy at 298.15 K (kcal/mol): -1825.443761288
Atomization enthalpy at 298.15 K (kcal/mol): -1836.705037802
Atomization free energy at 298.15 K (kcal/mol): -1678.307333495