Molecule SMILES: CC1NC1(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.05318, 1.54177, 1.05798
Dipole moment mu (Debye): 1.855
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1186.8
Zero-point vibrational energy (Hartree): 0.14459
Internal energy at 0 K (Hartree): -439.097418
Internal energy at 298.15 K (Hartree): -439.087696
Enthalpy at 298.15 K (Hartree): -439.086752
Free energy at 298.15 K (Hartree): -439.132337
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1757.84723679
Atomization energy at 298.15 K (kcal/mol): -1767.744308738
Atomization enthalpy at 298.15 K (kcal/mol): -1777.820220751
Atomization free energy at 298.15 K (kcal/mol): -1636.625675679