Molecule SMILES: OCC1CC2(CO)CN12
Rotational constants A, B, C (GHz): 4.70394, 0.86654, 0.81689
Dipole moment mu (Debye): 1.8606
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1433.0442
Zero-point vibrational energy (Hartree): 0.170615
Internal energy at 0 K (Hartree): -440.224281
Internal energy at 298.15 K (Hartree): -440.215006
Enthalpy at 298.15 K (Hartree): -440.214062
Free energy at 298.15 K (Hartree): -440.258682
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1837.1122911431
Atomization energy at 298.15 K (kcal/mol): -1849.0669651021
Atomization enthalpy at 298.15 K (kcal/mol): -1860.328869125
Atomization free energy at 298.15 K (kcal/mol): -1702.1947185981