Molecule SMILES: CC(C1NC1C)C(C)=O
Rotational constants A, B, C (GHz): 2.5509, 1.08924, 0.92137
Dipole moment mu (Debye): 2.581
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1391.1487
Zero-point vibrational energy (Hartree): 0.191796
Internal energy at 0 K (Hartree): -404.353613
Internal energy at 298.15 K (Hartree): -404.342996
Enthalpy at 298.15 K (Hartree): -404.342052
Free energy at 298.15 K (Hartree): -404.38969
Heat capacity at 298.15 K (cal/mol K): 38.261
Atomization energy at 0 K (kcal/mol): -2054.60251798
Atomization energy at 298.15 K (kcal/mol): -2067.4928078581
Atomization enthalpy at 298.15 K (kcal/mol): -2079.940703891
Atomization free energy at 298.15 K (kcal/mol): -1907.621712419