Molecule SMILES: CC(O)C1CN1
Rotational constants A, B, C (GHz): 6.30735, 2.76922, 2.37269
Dipole moment mu (Debye): 2.731
Isotropic polarizability alpha (Bohr^3): 52.97
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 593.3138
Zero-point vibrational energy (Hartree): 0.13137
Internal energy at 0 K (Hartree): -287.661454
Internal energy at 298.15 K (Hartree): -287.654667
Enthalpy at 298.15 K (Hartree): -287.653723
Free energy at 298.15 K (Hartree): -287.691623
Heat capacity at 298.15 K (cal/mol K): 24.483
Atomization energy at 0 K (kcal/mol): -1332.495908721
Atomization energy at 298.15 K (kcal/mol): -1341.567806334
Atomization enthalpy at 298.15 K (kcal/mol): -1349.866612859
Atomization free energy at 298.15 K (kcal/mol): -1235.931058747