Molecule SMILES: CC(O)C(=O)COC=N
Rotational constants A, B, C (GHz): 4.12278, 0.78936, 0.70533
Dipole moment mu (Debye): 3.3629
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1586.4486
Zero-point vibrational energy (Hartree): 0.144358
Internal energy at 0 K (Hartree): -476.227203
Internal energy at 298.15 K (Hartree): -476.217058
Enthalpy at 298.15 K (Hartree): -476.216114
Free energy at 298.15 K (Hartree): -476.263768
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1702.6126395921
Atomization energy at 298.15 K (kcal/mol): -1712.2436477241
Atomization enthalpy at 298.15 K (kcal/mol): -1722.3195597371
Atomization free energy at 298.15 K (kcal/mol): -1582.1679346231