Molecule SMILES: CC(C)(OC=N)CC=O
Rotational constants A, B, C (GHz): 2.37861, 1.02013, 0.85725
Dipole moment mu (Debye): 4.3206
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1422.838
Zero-point vibrational energy (Hartree): 0.166631
Internal energy at 0 K (Hartree): -440.296527
Internal energy at 298.15 K (Hartree): -440.285851
Enthalpy at 298.15 K (Hartree): -440.284907
Free energy at 298.15 K (Hartree): -440.333116
Heat capacity at 298.15 K (cal/mol K): 37.541
Atomization energy at 0 K (kcal/mol): -1882.4473063571
Atomization energy at 298.15 K (kcal/mol): -1893.522840207
Atomization enthalpy at 298.15 K (kcal/mol): -1904.78474423
Atomization free energy at 298.15 K (kcal/mol): -1748.902723504