Molecule SMILES: CC(NC=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.53128, 0.98946, 0.90108
Dipole moment mu (Debye): 3.833
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1387.6467
Zero-point vibrational energy (Hartree): 0.168031
Internal energy at 0 K (Hartree): -440.327489
Internal energy at 298.15 K (Hartree): -440.316884
Enthalpy at 298.15 K (Hartree): -440.31594
Free energy at 298.15 K (Hartree): -440.363909
Heat capacity at 298.15 K (cal/mol K): 36.965
Atomization energy at 0 K (kcal/mol): -1901.8762400151
Atomization energy at 298.15 K (kcal/mol): -1912.996327004
Atomization enthalpy at 298.15 K (kcal/mol): -1924.258231027
Atomization free energy at 298.15 K (kcal/mol): -1768.225608141