Molecule SMILES: CC(CC=O)C(N)=O
Rotational constants A, B, C (GHz): 4.19243, 1.11916, 0.92503
Dipole moment mu (Debye): 4.2308
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1204.5297
Zero-point vibrational energy (Hartree): 0.139688
Internal energy at 0 K (Hartree): -401.047006
Internal energy at 298.15 K (Hartree): -401.037583
Enthalpy at 298.15 K (Hartree): -401.036639
Free energy at 298.15 K (Hartree): -401.082437
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1630.0613040301
Atomization energy at 298.15 K (kcal/mol): -1639.256820916
Atomization enthalpy at 298.15 K (kcal/mol): -1648.740364433
Atomization free energy at 298.15 K (kcal/mol): -1518.2881459321