Molecule SMILES: CC(OC(C)=O)C1CN1
Rotational constants A, B, C (GHz): 2.63827, 1.10938, 0.90999
Dipole moment mu (Debye): 1.0836
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1356.0111
Zero-point vibrational energy (Hartree): 0.16907
Internal energy at 0 K (Hartree): -440.300512
Internal energy at 298.15 K (Hartree): -440.290402
Enthalpy at 298.15 K (Hartree): -440.289458
Free energy at 298.15 K (Hartree): -440.336937
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1884.9479297221
Atomization energy at 298.15 K (kcal/mol): -1896.378633666
Atomization enthalpy at 298.15 K (kcal/mol): -1907.6405376891
Atomization free energy at 298.15 K (kcal/mol): -1751.300435393