Molecule SMILES: CC(O)C1N(C)CC1=O
Rotational constants A, B, C (GHz): 2.16238, 1.38668, 1.05543
Dipole moment mu (Debye): 2.5074
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1241.1481
Zero-point vibrational energy (Hartree): 0.167979
Internal energy at 0 K (Hartree): -440.273888
Internal energy at 298.15 K (Hartree): -440.264001
Enthalpy at 298.15 K (Hartree): -440.263057
Free energy at 298.15 K (Hartree): -440.308874
Heat capacity at 298.15 K (cal/mol K): 36.038
Atomization energy at 0 K (kcal/mol): -1868.241130106
Atomization energy at 298.15 K (kcal/mol): -1879.811768557
Atomization enthalpy at 298.15 K (kcal/mol): -1891.07367258
Atomization free energy at 298.15 K (kcal/mol): -1733.690650326