Molecule SMILES: CN1CCOC(CO)C1
Rotational constants A, B, C (GHz): 3.29775, 1.04155, 0.83327
Dipole moment mu (Debye): 2.5772
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1417.8597
Zero-point vibrational energy (Hartree): 0.195338
Internal energy at 0 K (Hartree): -441.474981
Internal energy at 298.15 K (Hartree): -441.465867
Enthalpy at 298.15 K (Hartree): -441.464922
Free energy at 298.15 K (Hartree): -441.508605
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -1994.0861775291
Atomization energy at 298.15 K (kcal/mol): -2007.918985925
Atomization enthalpy at 298.15 K (kcal/mol): -2020.366254449
Atomization free energy at 298.15 K (kcal/mol): -1845.310068719