Molecule SMILES: CC1NC(C1O)C(C)=O
Rotational constants A, B, C (GHz): 2.86924, 1.1504, 0.91599
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1325.3005
Zero-point vibrational energy (Hartree): 0.168767
Internal energy at 0 K (Hartree): -440.284565
Internal energy at 298.15 K (Hartree): -440.274464
Enthalpy at 298.15 K (Hartree): -440.273519
Free energy at 298.15 K (Hartree): -440.320457
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1874.941043699
Atomization energy at 298.15 K (kcal/mol): -1886.3773952241
Atomization enthalpy at 298.15 K (kcal/mol): -1897.638671738
Atomization free energy at 298.15 K (kcal/mol): -1740.959087073